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2025
C. Dösinger, T. Hammerschmidt, O. Peil et al. Descriptors based on the density of states for efficient machine learning of grain-boundary segregation energies. Computational Materials Science, 247, 113493, (2025)
S. Starikov. Dislocation mobility function as a key to understanding plasticity of refractory metals and alloys. Computational Materials Science, 246, 113411, (2025)
2024
A. Loew, H. Wang, T. Cerqueira et al. Training machine learning interatomic potentials for accurate phonon properties. Machine Learning: Science and Technology, 5, 045019, (2024)
J. Schmidt, T. Cerqueira, A. Romero et al. Improving machine-learning models in materials science through large datasets. Materials Today Physics, 48, 101560, (2024)
S. V. Sevlikar, G. M. Muralikrishna, D. Gaertner et al. Grain boundary diffusion and segregation of Cr in Ni S11(113)[110] bicrystals: Decoding the role of grain boundary defects. Acta Materialia, 278, 120229, (2024)
T. Cerqueira, Y. Fang, I. Errea et al. Searching materials space for hydride superconductors at ambient pressure. Advanced Functional Materials, 34, 2404043, (2024)
D. Nerella, M. Ali, H. Salama et al. Automated workflow for phase‐field simulations: Unveiling the impact of heat‐treatment parameters on bainitic microstructure in steel. Advanced Engineering Materials, n/a, 2400905, (2024)
A. Egorov, A. Kraych, M. Mrovec et al. Core structure of dislocations in ordered ferromagnetic FeCo. Physical Review Materials, 8, 093604, (2024)
O. Sen, R. Janisch. Crack configuration influence on fracture behavior and stress shielding: insights from molecular dynamics simulations. Modelling and Simulation in Materials Science and Engineering, 32, 065033, (2024)
L. Hsu, F. Wendler, A. Grünebohm. Electric field direction dependence of the electrocaloric effect in BaTiO₃. Physical Review Materials, 8, 094408, (2024)
M. Uddagiri, M. Tegeler, I. Steinbach. Interface stabilization and propagation in phase field models of solidification: resolving the issue of large driving forces. Modelling and Simulation in Materials Science and Engineering, 32, 065034, (2024)
V. Mohles, Y. Jiang, I. Steinbach et al. Microstructure based model for creep of single crystal superalloys in the high temperature and low stress creep regime. Materials Science and Engineering: A, 909, 146780, (2024)
W. Luo, C. Gasper, S. Zhang et al. Non-basal plasticity in the μ-phase at room temperature. Acta Materialia, 277, 120202, (2024)
A. Riyahi khorasgani, M. Younan, I. Steinbach et al. Phase-field modeling of kinetics of diffusive phase transformation in compositionally-graded Ni-based superalloys. Journal of Phase Equilibria and Diffusion, n/a, 1-13, (2024)
M. Evans, J. Bergsma, A. Merkys et al. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital Discovery, 3, 1509–1533, (2024)
A. Chauniyal, P. Thome, M. Stricker. Employing constrained nonnegative matrix factorization for microstructure segmentation. Microscopy and Microanalysis, 30, 712–723, (2024)
H. Wang, T. Rauch, A. Tellez-Mora et al. Exploring flat-band properties in two-dimensional M3QX7 compounds. Physical Chemistry Chemical Physics, 26, 21558–21567, (2024)
H. Sajjad, T. Chudoba, A. Hartmaier et al. Inverse method to determine parameters for time-dependent and cyclic plastic material behavior from instrumented indentation tests. Materials, 17, 3938, (2024)
A. Azócar Guzmán, R. Janisch. Effects of mechanical stress, chemical potential, and coverage on hydrogen solubility during hydrogen-enhanced decohesion of ferritic steel grain boundaries: A first-principles study. Physical Review Materials, 8, 073601, (2024)
A. Nammalvar Raja Rajan, M. Krochmal, T. Wegener et al. Micro-macro modeling of tensile behavior of a friction stir welded hybrid joint of AlSi10Mg parts produced by powder bed fusion and casting. Welding in the World, 68, 1693-1705, (2024)
M. Pan, X. Chen, M. He et al. Optimizing fatigue performance in gradient structural steels by manipulating the grain size gradient rate. Materials, 17, 3210, (2024)
R. Shoghi, A. Hartmaier. A machine learning constitutive model for plasticity and strain hardening of polycrystalline metals based on data from micromechanical simulations. Machine Learning: Science and Technology, 5, 025008, (2024)
J. dos Santos, S. Griesemer, N. Dupin et al. Applying the effective bond energy formalism (EBEF) to describe the sigma (σ) phase in the Co-Cr-Ni-Re system. Journal of Phase Equilibria and Diffusion, 45, 330-357, (2024)
S. Hamdani, S. Abdeslam, A. Hartmaier et al. Atomistic simulation of the influence of semi-coherent interfaces in the V/Fe bilayer system on plastic deformation during nanoindentation. Modelling and Simulation in Materials Science and Engineering, 32, 045012, (2024)
M. Seifert, T. Rauch, M. Marques et al. Computational prediction and characterization of CuI-based ternary p-type transparent conductors. Journal of Materials Chemistry C, 12, 8320–8333, (2024)
W. Peeters, V. van Lange, A. Belabbes et al. Direct bandgap quantum wells in hexagonal Silicon Germanium. Nature Communications, 15, 5252, (2024)
I. Steinbach, M. Uddagiri, H. Salama et al. Highly complex materials processes as understood by phase-field simulations: Additive manufacturing, bainitic transformation in steel and high-temperature creep of superalloys. MRS Bulletin, 49, 583–593, (2024)
J. Kundin, A. Riyahi khorasgani, R. Schiedung et al. Modeling vacancy-induced porosity in compositionally-graded complex alloys. Acta Materialia, 271, 119905, (2024)
Y. Cheng, G. Wang, Z. Qiu et al. Multi-physics simulation of non-equilibrium solidification in Ti-Nb alloy during selective laser melting. Acta Materialia, 272, 119923, (2024)
J. Jacobs, H. Wang, M. Marques et al. Ruddlesden–Popper oxyfluorides La2Ni1–xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu ratio on the thermal stability and magnetic properties. Inorganic Chemistry, 63, 11317-11324, (2024)
M. Stricker, D. Weygand. A model for physical dislocation transmission through grain boundaries and its implementation in a discrete dislocation dynamics tool. Journal of Materials Science: Materials Theory, 8, 12, (2024)
L. Zhang, M. Stricker. MatNexus: A comprehensive text mining and analysis suite for materials discovery. SoftwareX, 26, 101654, (2024)
H. Salama, M. Ali, O. Shchyglo et al. Phase-field simulation framework for modeling martensite and bainite formation in steel. Computational Materials Science, 241, 113033, (2024)
S. Hamdani, S. Abdeslam, A. Hartmaier et al. Atomistic simulation of the influence of semi-coherent interfaces in the V/Fe bilayer system on plastic deformation during nanoindentation. Modelling and Simulation in Materials Science and Engineering, 32, 045012, (2024)
S. Starikov, Petr Grigorev, R. Drautz et al. Large-scale atomistic simulation of diffusion in refractory metals and alloys. Physical Review Materials, 8, 043603, (2024)
A. Nammalvar Raja Rajan, M. Krochmal, T. Wegener et al. Micro-macro modeling of tensile behavior of a friction stir welded hybrid joint of AlSi₁₀Mg parts produced by powder bed fusion and casting. Welding in the World, 68, 1693–1705, (2024)
J. Jacobs, H. Wang, M. Marques et al. Ruddlesden–Popper Oxyfluorides La2Ni1–xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu ratio on the structure. Inorganic Chemistry, 63, 6075–6081, (2024)
S. Kunzmann, T. Hammerschmidt, G. Schierning et al. Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb. Physical Review Materials, 8, 033603, (2024)
S. Li, L. Shi, Ji. Chen et al. Effect of hierarchical martensitic microstructures on the ductile-brittle transition behavior of friction stir welded reduced activation ferritic/martensitic steel. Materials Science and Engineering: A, 896, 146324, (2024)
O. Shchyglo, M. Ali, H. Salama. Efficient finite strain elasticity solver for phase-field simulations. npj Computational Materials, 10, 52, (2024)
C. Dethloff, K. Thieme, S. Selle et al. Ni‐alloyed copper iodide thin films: microstructural features and functional performance. physica status solidi (b), 261, 2300492, (2024)
Y. Liang, G. Díaz Leines, R. Drautz et al. Structural transformations driven by local disorder at interfaces. Physical Review Materials, 8, 033402, (2024)
J. Schmidt, A. Hartmaier. A texture-dependent yield criterion. 11th GAMM AG Data Workshop TU Dresden February 06/07, 2024, 18, (2024)
R. Khachaturyan, Y. Yang, S. Teng et al. Microscopic insights on field induced switching and domain wall motion in orthorhombic ferroelectrics. Physical Review Materials, 8, 024403, (2024)
H. Jafarzadeh, O. Shchyglo, I. Steinbach. Multi-phase-field approach to fracture demonstrating the role of solid-solid interface energy on crack propagation. International Journal of Fracture, 245, 75-87, (2024)
R. Namdar, M. Khodsiani, H. Safari et al. Numerical study of convective heat transfer in static arrangements of particles with arbitrary shapes: A monolithic hybrid lattice Boltzmann-finite difference-phase field solver. Particuology, 85, 186-197, (2024)
R. Shoghi, L. Morand, D. Helm et al. Optimizing machine learning yield functions using query-by-committee for support vector classification with a dynamic stopping criterion. Computational Mechanics, 73, 1-20, (2024)
A. Sanna, T. Cerqueira, Y. Fang et al. Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds. npj Computational Materials, 10, 44, (2024)
M. Khodsiani, R. Namdar, F. Varnik et al. Spatially resolved investigation of flame particle interaction in a two dimensional model packed bed. Particuology, 85, 167-185, (2024)
S. Starikov, P. Grigorev, P. A.T. Olsson. Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys. Computational Materials Science, 233, 112734, (2024)
I. Steinbach. Concept of introverted space: is multidimensional, extroverted space an illusion?. Zeitschrift für Naturforschung A, 1, 1-8, (2024)
B. Bian, S. Taheriniya, G. Muralikrishna et al. Coupling of alloy chemistry, diffusion and structure by grain boundary engineering in Ni–Cr–Fe. Acta Materialia, 264, 119602, (2024)
J. Selisko, M. Amsler, T. Hammerschmidt et al. Extending the variational quantum eigensolver to finite temperatures. Quantum Science and Technology, 9, 015026, (2024)
M. Rinaldi, M. Mrovec, A. Bochkarev et al. Non-collinear magnetic atomic cluster expansion for iron. npj Computational Materials, 10, 12, (2024)
A. Subramanyam, J. Jenke, A. Ladines et al. Parametrization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re. Physical Review Materials, 8, 013803, (2024)
K. Gao, W. Cui, J. Shi et al. Prediction of high- Tc superconductivity in ternary actinium beryllium hydrides at low pressure. Physical Review B, 109, 014501, (2024)
T. Cerqueira, A. Sanna, M. Marques. Sampling the materials space for conventional superconducting compounds. Advanced Materials, 36, 2307085, (2024)
A. Bezold, J. Vollhüter, N. Karpstein et al. Segregation-induced strength anomalies in complex single-crystalline superalloys. Communications Materials, 5, 8, (2024)
2023
A. Riyahi khorasgani, J. Kundin, S. Divinski et al. Carbon effect on thermo-kinetics of Co-Cr-Fe-Mn-Ni high entropy alloys: A computational study validated by interdiffusion experiments. Acta Materialia, 261, 119358, (2023)
R. Hildebrandt, M. Seifert, J. George et al. Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI. New Journal of Physics, 25, 123022, (2023)
S. Starikov, A. Abbass, R. Drautz et al. Disordering complexion transition of grain boundaries in bcc metals: Insights from atomistic simulations. Acta Materialia, 261, 119399, (2023)
E. Ibrahim, Y. Lysogorskiy, M. Mrovec et al. Atomic cluster expansion for a general-purpose interatomic potential of magnesium. Physical Review Materials, 7, 113801, (2023)
S. Starikov, V. Jamebozorgi, D. Smirnova et al. Atomistic simulations of pipe diffusion in bcc transition metals. Acta Materialia, 260, 119294, (2023)
M. Uddagiri, P. Antala, O. Shchyglo et al. Dendrite operating state in directional solidification of AlCu binary system: numerical benchmark test with the OpenPhase software. Physica Scripta, 98, 115014, (2023)
L. Huo, R. Schiedung, H. Li et al. Multi-phase field modeling and simulation of magnetically driven grain boundary migration in SmCo polycrystals. Journal of Physics D: Applied Physics, 56, 465003, (2023)
A. N. Ladines, R. Drautz, T. Hammerschmidt. Off-stoichiometric softening and polytypic transformations in the plastic deformation of the C14 Fe₂Nb Laves phase. Acta Materialia, 260, 119326, (2023)
H. Falk, S. Eckner, M. Seifert et al. Peculiar bond length dependence in (Ag,Cu)GaSe2 alloys and its impact on the bandgap bowing. APL Materials, 11, 111105, (2023)
H. Wang, A. Huran, M. Marques et al. Two-dimensional noble metal chalcogenides in the frustrated snub-square lattice. The Journal of Physical Chemistry Letters, 14, 9969-9977, (2023)
D. Smirnova, S. Starikov. Atomistic study of hydrogen diffusion in presence of defects in bcc and fcc iron. Computational Materials Science, 230, 112433, (2023)
M. Uddagiri, O. Shchyglo, I. Steinbach et al. Solidification of the Ni-based superalloy CMSX-4 simulated with full complexity in 3-dimensions. Progress in Additive Manufacturing, 8, 1, (2023)
A. Demirci, D. Steinberger, M. Stricker et al. Statistical analysis of discrete dislocation dynamics simulations: initial structures, cross-slip and microstructure evolution. Modelling and Simulation in Materials Science and Engineering, 31, 075003, (2023)
J. Schmidt, A. Hartmaier. A new texture descriptor for data-driven constitutive modeling of anisotropic plasticity. Journal of Materials Science, 58, 14029–14050, (2023)
J. Reislöhner, X. Chen, D. Kim et al. Dynamical Franz-Keldysh effect in diamond in the deep ultraviolet probed by transient absorption and dispersion spectroscopy using a miniature beamline. Physical Review Letters, 131, 136902, (2023)
M. Scheidgen, S. Brückner, S. Brockhauser et al. FAIR research data with NOMAD: FAIRmat’s distributed, schema-based research-data infrastructure to harmonize RDM in materials science. Proceedings of the Conference on Research Data Infrastructure, 1, 1-6, (2023)
A. Mansour, L. Rotheray, K. Helbig et al. FAIRmat guide to writing data management plans: a practical guide for the condensed-matter physics and materials-science communities. Proceedings of the Conference on Research Data Infrastructure, 1, 1-4, (2023)
S. Lehtola, M. Marques. Reproducibility of density functional approximations: How new functionals should be reported. The Journal of Chemical Physics, 159, 114116, (2023)
T. Schmalofski, M. Kroll, H. Dette et al. Towards active learning: A stopping criterion for the sequential sampling of grain boundary degrees of freedom. Materialia, 31, 101865, (2023)
Y. Liang, M. Mrovec, Y. Lysogorskiy et al. Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps. Journal of Materials Research, 01, 11, (2023)
M. Qamar, M. Mrovec, Y. Lysogorskiy et al. Atomic cluster expansion for quantum-accurate large-scale simulations of carbon. Journal of Chemical Theory and Computation, 19, 5151–5167, (2023)
M. Moaddeli, M. Kanani, A. Grünebohm. Electronic and structural properties of mixed-cation hybrid perovskites studied using an efficient spin–orbit included DFT-1/2 approach. Physical Chemistry Chemical Physics, 25, 25511–25525, (2023)
L. Duc Pham, P. Sattler, M. Marques et al. Homogeneous electron liquid in arbitrary dimensions beyond the random phase approximation. New Journal of Physics, 25, 083040, (2023)
T. Neeraj, C. Velten, G. Janiga et al. Modeling gas flows in packed beds with the Lattice Boltzmann method: Validation against experiments. Flow, Turbulence and Combustion, 111, 463-491, (2023)
N. Hoffmann, T. Cerqueira, P. Borlido et al. Searching for ductile superconducting Heusler X2YZ compounds. npj Computational Materials, 9, 138, (2023)
Y. Schneider, V. Guski, A. Sahin et al. Investigation of auxetic structural deformation behavior of PBAT polymers using process and finite element simulation. Polymers, 15, 3142, (2023)
A. Grünebohm, A. Hütten, A. E. Böhmer et al. A unifying perspective of common motifs that occur across disparate classes of materials harboring displacive phase transitions. Advanced Energy Materials, tbc, 2300754, (2023)
J. Schmidt, N. Hoffmann, H.-C. Weng et al. Machine-learning-assisted determination of the global zero-temperature phase diagram of materials. Advanced Materials, 35, 2210788, (2023)
M. Zheng, C. Zhao, X. Yan et al. Metal particle composite hardening in Ba_0.85C_a0.15Ti_0.90Zr_0.10O₃ piezoceramics. Advanced Functional Materials, tbc, 2301356, (2023)
A. Nammalvar Raja Rajan, M. Krochmal, M. Shahmardani et al. Micromechanical modeling of the low-cycle fatigue behavior of additively manufactured AlSi₁₀Mg. Materials Science and Engineering: A, 2023, 145232, (2023)
M. Azadi Tinat, M. Uddagiri, I. Steinbach et al. Numerical simulations to predict the melt pool dynamics and heat transfer during single-track laser melting of Ni-based superalloy (CMSX-4). Metals, 13, 1091, (2023)
G. Eshlaghi, G. Egels, S. Benito et al. Three-dimensional microstructure reconstruction for two-phase materials from three orthogonal surface maps. Frontiers in Materials, 10, 1-17, (2023)
S. Shanmugam, M. Peterlechner, M. Iskandar et al. Coherent twin-oriented Al₃Sc-based precipitates in Al matrix. Scripta Materialia, 229, 115351, (2023)
M. Shahmardani Firouzjah, R. Logvinov, T. Babinský et al. Experimental assessment and micromechanical modeling of additively manufactured austenitic steels under cyclic loading. Advanced Engineering Materials, 25, 2300103, (2023)
A. Grünebohm, S. Teng, M. Marathe. Influence of domain walls and defects on the electrocaloric effect. Journal of Physics: Energy, 5, 034010, (2023)
J. Kundin, I. Steinbach, S. Chakraborty. Phase-field simulation of texture evolution in magmatic rocks. JGR Solid Earth, 128, 1-19, (2023)
H. Parida, J. Kundin, C. Alves. Study of the peritectic phase transformation kinetics with elastic effect in the Fe–C system by quantitative phase-field modeling. Computational Materials Science, 224, 112160, (2023)
Y. Lysogorskiy, A. Bochkarev, M. Mrovec et al. Active learning strategies for atomic cluster expansion models. Physical Review Materials, 7, 043801, (2023)
S. Starikov, D. Smirnova. Details of structure transformations in pure uranium and U-Mo alloys: insights from classical atomistic simulation. Journal of Nuclear Materials, 576, 154265, (2023)
A. Chauniyal, R. Janisch. How coherent and semi-coherent interfaces govern dislocation nucleation in lamellar TiAl alloys. Advanced Engineering Materials, -, 2300121, (2023)
S. Motahari, A. Chauniyal, R. Janisch. Investigating the microplastic behavior of hierarchical polycrystalline γ-TiAl microstructures. Computational Materials Science, 226, 112197, (2023)
A. Egorov, A. Subramanyam, Z. Yuan et al. Magnetic bond-order potential for iron-cobalt alloys. Physical Review Materials, 7, 044403, (2023)
M. Uddagiri, O. Shchyglo, I. Steinbach et al. Phase-field study of the history-effect of remelted microstructures on nucleation during additive manufacturing of Ni-based superalloys. Metallurgical and Materials Transactions A, 54, 18, (2023)
Y. Jiang, M. Ali, I. Roslyakova et al. 3D phase-field simulations to machine-learn 3D information from 2D micrographs. Modelling and Simulation in Materials Science and Engineering, 31, 035005, (2023)
M. Ali, O. Shchyglo, M. Stricker et al. Coherency loss marking the onset of degradation in high temperature creep of superalloys: phase-field simulation coupled to strain gradient crystal plasticity. Computational Materials Science, 220, 112069, (2023)
M. Younan. Effect of composition on high temperature creep of ERBO Ni-based superalloys. Master Thesis, Ruhr-Univerisität Bochum, (2023)
N. Wang, T. Hammerschmidt, T. Hickel et al. Influence of spin fluctuations on structural phase transitions of iron. Physical Review B, 107, 104108, (2023)
E. Krüger, M. Seifert, V. Gottschalch et al. Optical properties of AgxCu1–xI alloy thin films. AIP Advances, 13, 035117, (2023)
N. Qi. Preparation and characterization of polymer membranes doped with ionic liquids for fuel cells. Master Thesis, Ruhr-Univerisität Bochum, (2023)
S. Benito, G. Egels, A. Hartmaier et al. Statistical characterization of segregation-driven inhomogeneities in metallic microstructures employing fast first-order variograms. Materials Today Communications, 34, 105016, (2023)
F. Pütz, N. Fehlemann, V. Göksu et al. A data driven computational microstructure analysis on the influence of martensite banding on damage in DP-steels. Computational Materials Science, 218, 111903, (2023)
A. Biswas, D. Kurtulan, T. Ngeru et al. Mechanical behavior of austenitic steel under multi-axial cyclic loading. Materials, 16, 1367, (2023)
V. Nanayakkara. Numerical simulation of laser powder bed fusion additive manufacturing process of multicomponent Ni-based super alloys. Master Thesis, Ruhr-Universität Bochum, (2023)
L. Zhao, J. Zhang, J. Zhang et al. Numerical simulation of materials-oriented ultra-precision diamond cutting: review and outlook. International Journal of Extreme Manufacturing, 5, 022001, (2023)
N. Ölcer. Ab initio simulation of solid solutions of BaTiO₃: the role of Ti substitution. Master Thesis, Ruhr-Universität Bochum, (2023)
J. Hufert, A. Grebhardt, Y. Schneider et al. Deformation behavior of 3D printed auxetic structures of thermoplastic polymers: PLA, PBAT, and blends. Polymers, 15, 389, (2023)
M. Shahmardani Firouzjah, A. Hartmaier. Microstructure-sensitive crystal plasticity modeling for austenitic steel and nickel-based superalloy under isothermal fatigue loading. Metallurgical and Materials Transactions A, Jan 2023, 1-12, (2023)
P. Huang. Molecular dynamic simulations of Si surfaces and growth. Master Thesis, Ruhr-Univerisität Bochum, (2023)
M. Bruns. Simulating and characterizing cryogenic thermal cycling of a model glass former via molecular dynamics simulations. PhD Thesis, Ruhr Universität Bochum, (2023)
D. Gaertner, J. Kundin, I. Steinbach et al. Tracer diffusion under a concentration gradient: a pathway for a consistent development of mobility databases in multicomponent alloys. Journal of Alloys and Compounds, 930, 167301, (2023)
2022
C. Lauhoff, T. Pham, A. Paulsen et al. A novel thermo-mechanical processing route exploiting abnormal grain growth in Heusler-type Co–Ni–Ga shape memory alloys. Metallurgical and Materials Transactions A, 53, 4139–4142, (2022)
K. Ciftci, K. Hackl. Model-free data-driven simulation of inelastic materials using structured data sets, tangent space information and transition rules. Computational Mechanics, 70, 425–435, (2022)
M. Rinaldi. Modelling magnetism from the electronic structure to continuum for iron and its alloys. PhD Thesis, Ruhr-Univerisität Bochum, (2022)
A. Bochkarev, Y. Lysogorskiy, C. Ortner et al. Multilayer atomic cluster expansion for semilocal interactions. Physical Review Research, 4, L042019, (2022)
M. Murat. Numerical analysis of anisotropic yield behavior of single phase titanium aluminide constituents γ-TiAl and α2 -Ti3Al by means of finite element models based on crystal plasticity theory. Master Thesis, Ruhr-Univerisität Bochum, (2022)
A. Riyahi khorasgani, J. Kundin, S. Divinski et al. Reassessment of mobility parameters for Cantor high entropy alloys through an automated procedure. CALPHAD Journal, 79, 102498, (2022)
O. Sen. Atomistic simulations of crack-tip interface interactions in TiAl microstructures. Master Thesis, Ruhr-Universität Bochum, (2022)
S. M. Benito. Design, implementation, and application of original methods of the microstructural characterization of powder metallurgy tool steels. PhD Thesis, Ruhr-Univerisität Bochum, (2022)
A. Kostka, D. Naujoks, T. Oellers et al. Linear growth of reaction layer during in-situ TEM annealing of thin film Al/Ni diffusion couples. Journal of Alloys and Compounds, 922, 165926, (2022)
I. Pietka, R. Drautz, T. Hammerschmidt. strucscan: a lightweight Python-based framework for high-throughput material simulation. Journal of Open Source Software, 7, 4719, (2022)
L. Zhao, J. Zhang, Y. Fu et al. Thermal softening-suppressed inter-granular embrittlement of polycrystalline 3C-SiC under diamond cutting. Materials & Design, 223, 111250, (2022)
N. Sayer, E. Natkowski, P. Sonnweber-Ribic et al. A novel microscale fatigue failure indicator considering plastic irreversibility for microstructure-based lifetime simulation. International Journal of Fatigue, 163, 107115, (2022)
B. Xiao, Y. Lysogorskiy, A. Savan et al. Correlations of composition, structure, and hardness in the high-entropy alloy system Nb–Mo–Ta–W. High Entropy Alloys and Materials, 1, 1-22, (2022)
L. Zhao, J. Zhang, J. Zhang et al. Formation of high density stacking faults in polycrystalline 3C-SiC by vibration-assisted diamond cutting. Journal of the European Ceramic Society, 42, 5448-5457, (2022)
A. Lagogianni, F. Varnik. Temperature rise inside shear bands in a simple model glass. International Journal of Molecular Sciences, 23, 12159, (2022)
A. Klomp, R. Khachaturyan, T. Wallis et al. Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling. Physical Review Materials, 6, 104411, (2022)
F. Shen, S. Münstermann, J. Lian. A unified fracture criterion considering stress state dependent transition of failure mechanisms in bcc steels at –196 °C. International Journal of Plasticity, 159, 103365, (2022)
D. Szeliga, Y. Chang, L. Madej et al. Correlating the microstructural heterogeneity with local formability of cold‐rolled dual‐phase and complex‐phase steels through hardness gradients. steel research international, 93, 2200130, (2022)
V. Khalili, C. Sengstock, Y. Kalchev et al. Exploring MgO/HA ceramic nano-composites for biodegradable implants: Exploring biological properties and micromechanics. Surface and Coatings Technology, 445, 128730, (2022)
A. Dimou, P. Hirel, A. Grünebohm. Pinning of domain walls by strontium layer in BaTiO₃ perovskite: an atomic-scale study. Physical Review B, 106, 094104, (2022)
S. Ramakers, A. Marusczyk, M. Amsler et al. Effects of thermal, elastic, and surface properties on the stability of SiC polytypes. Physical Review B, 106, 075201, (2022)
M. Meischein, A. Garzón-Manjón, T. Hammerschmidt et al. Elemental (im-)miscibility determines phase formation of multinary nanoparticles co-sputtered in ionic liquids. Nanoscale Advances, 4, 3855–3869, (2022)
A. Nammalvar Raja Rajan, M. Krochmal, T. Wegener et al. Micromechanical modeling of AlSi10Mg processed by laser-based additive manufacturing: from as-built to heat-treated microstructures. Materials, 15, 5562, (2022)
M. Morales Cócera. Sampling equilibrium states in 2D Lennard-Jones systems with Boltzmann generators. Master Thesis, Ruhr-Universität Bochum, (2022)
D. Wingender, D. Balzani. Simulation of crack propagation through voxel-based, heterogeneous structures based on eigenerosion and finite cells. Computational Mechanics, 70, 385–406, (2022)
M. Kroll, T. Schmalofski, H. Dette et al. Efficient prediction of grain boundary energies from atomistic simulations via sequential design. Advanced Theory and Simulations, 5, 2100615, (2022)
M. Zar. FE simulation and surrogate modeling of soda-lime-silica glass glass bending process using the finite element method and Gaussian process regression. Master Thesis, Ruhr-Universität Bochum, (2022)
A. Shetty. Machine-learning based surrogate modeling of indentation. Master Thesis, Ruhr-Univerisität Bochum, (2022)
A. Durmaz, E. Natkowski, N. Arnaudov et al. Micromechanical fatigue experiments for validation of microstructure-sensitive fatigue simulation models. International Journal of Fatigue, 160, 106824, (2022)
A. Dash, A. Paul, S. Sen et al. Recent advances in understanding diffusion in multiprincipal element systems. Annual Review of Materials Research, 52, 383-409, (2022)
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2021
H. Schaar, I. Steinbach, M. Tegeler. Numerical study of epitaxial growth after partial remelting during selective electron beam melting in the context of Ni–Al. Metals, 11, 2012, (2021)
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F. Frankus. Numerical investigation on the modalities of hydrogen-assisted crack growth in DCB specimen. Master Thesis, Ruhr-Universität Bochum, (2021)
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N. Volz, F. Xue, A. Bezold et al. Design of a Co–Al–W–Ta alloy series with varying γ′ volume fraction and their thermophysical properties. Metallurgical and Materials Transactions A, 52, 3931–3944, (2021)
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Y. Lee. Prediciton of the load-path dependent bahavior of a polycrystalline material by micromechanical modeling. Master Thesis, Ruhr-Universität Bochum, (2021)
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A. Neogi, H. Askari, N. Abdolrahim. Elastic and plastic deformation behavior of helium nano-bubbled single crystal copper: an atomistic simulation study. Journal of Nuclear Materials, 552, 152988, (2021)
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A. Paiva do Nascimento. An optimized method to determine advanced yield surface initial parameters for sheet metal forming applications. Master Thesis, Ruhr-Univerisität Bochum, (2021)
O. Aliyev. Analyse des Dämpfungsverhaltens von faserverstärkten Polymermatrix-Verbundwerkstoffen mit Hilfe der Finite-Elemente-Methode. Bachelor Thesis, Ruhr-Universität Bochum, (2021)
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J. Wu, W. Liu, N. Vajragupta et al. A numerical investigation on the effects of porosity on the plastic anisotropy of additive manufactured stainless steel with various crystallographic textures. ESAFORM 2021, (2021)
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B. Medghalchi. Concentration-dependent finite temperature effects in metallic alloys. Master Thesis, Ruhr-Universität Bochum, (2021)
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D. Piorunek, O. Oluwaseyi, J. Frenzel et al. Effect of off-stoichiometric compositions on microstructures and phase transformation behavior in Ni-Cu-Pd-Ti-Zr-Hf high entropy shape memory alloys. Journal of Alloys and Compounds, 857, 157467, (2021)
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X. Zhang, B. Mao, L. Mushongera et al. Laser powder bed fusion of titanium aluminides: an investigation on site-specific microstructure evolution mechanism. Materials & Design, 201, 109501, (2021)
S. Vakili. Multi-Phase-Field modelling of structure formation in metallic foams. PhD Thesis, Ruhr-Universität Bochum, Max-Planck-Institut für Eisenforschung, (2021)
T. Muslubas. Optimierung der mechanischen Belastbarkeit von Überspannungsableitern im GFK-Kreuzwickeldesign. Bachelor Thesis, Ruhr-Univerisität Bochum, (2021)
S. Sidrah. Scale-sensitive modeling of fracture and brittle-to-ductile transition in visco-plastic materials. Master Thesis, Ruhr-Universität Bochum, (2021)
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W. Hu. Generative deep neural networks for x-ray diffractograms decomposition. Master Thesis, Ruhr-Universität Bochum, (2021)
V. Lenz. Implementierung und Evaluation einer intuitiven Benutzeroberfläche für komplexes High-Performance Computing. Bachelor Thesis, Fernuniversität Hagen, (2021)
R. Srinivas Varanasi. Mechanismsm of refinement and deformation of novel ultrafine-grained medium manganese steels with improved mechanical properties. PhD Thesis, Ruhr-Universität Bochum, (2021)
M. Ramaswamy Guru Prasad. Microstructure-sensitive modeling of mechanical behavior of polycrystalline metals and superalloys. PhD Thesis, Ruhr-Universität Bochum, (2021)
S. Farzaneh Kalourazi. Python based automated data correlation on aluminum cast alloys. Master Thesis, Ruhr-Universität Bochum, (2021)
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J. Jeon. Crystal structure and mechanical properties of Cr-rich hard phases of type M₇C₃ in Fe-based alloys - simulation and experimental validation. Master Thesis, Ruhr-Universität Bochum, (2021)
V. Khalili, J. Frenzel, G. Eggeler. Degradation behavior of the MgO/HA surface ceramic nano-composites in the simulated body fluid and its use as a potential bone implant. Materials Chemistry and Physics, 258, 123965, (2021)
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M. Hassan. Influence of W-concentration on creep-behavior and phase stability in polycrystalline Ni-based superalloys. Master Thesis, Ruhr-Universität Bochum, (2021)
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2020
A. Azócar Guzmán, J. Jeon, A. Hartmaier et al. Hydrogen embrittlement at cleavage planes and grain boundaries in bcc iron—revisiting the first-principles cohesive zone model. Materials, 13, 5785, (2020)
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W. Amin. Micromechanical modeling of metals using strain gradient crystal plsticity-coupled phase field model. PhD Thesis, Ruhr-Universität Bochum, (2020)
P. Ståhle, M. Shahmardani Firouzjah, S. Kao-Walter. On buckling and fracture of thin elastic-plastic foils. Procedia Structural Integrity, 28, 2065-2071, (2020)
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Z. Wang, J. Zhang, A. Ma et al. On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation. Materials Today Communications, 25, 101314, (2020)
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M. Stricker, W. A. Curtin. Prismatic slip in Magnesium. Journal of Physical Chemistry C, 124, 27230-27240, (2020)
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Q. Ali. Ab initio informed Monte Carlo simulation for magnetic and thermodynamic properties of rare earth based alloys. Master Thesis, Ruhr-Universität Bochum, (2020)
M. Fathidoost. Accelerated exploration of microstructure-property-relation in composites via feature-based and voxel-based machine learning techniques. Master Thesis, Ruhr-Universität Bochum, (2020)
A. Grünebohm, M. Marathe. Impact of domains on the orthorhombic-tetragonal transition of BaTiO3: an ab initio study. Physical Review Materials, 4, 114417, (2020)
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E. Norouzi. Analysis and application of machine learning approaches to identify parameters of a visco-plastic material model based on numerical and experimental data of copper. Master Thesis, Ruhr-Universität Bochum, (2020)
E. Norouzi. Analysis and application of machine learning aproaches to identify parameters of a visco-plastic material model based on numerical and experimental data of copper. Master Thesis, Ruhr-Universität Bochum, (2020)
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S. Mirgilani. Evaluation of the influence of material thickness on the relevant parameters for the generation of FEM material cards. Master Thesis, Ruhr Universität Bochum, (2020)
A. Chauniyal, R. Janisch. Influence of lattice misfit on the deformation behaviour of α2/γ lamellae in TiAl alloys. Materials Science and Engineering: A, 796, 140053, (2020)
M. Stricker, B. Yin, E. Mak et al. Machine learning for metallurgy II. A neural-network potential for magnesium. Physical Review Materials, 4, 103602, (2020)
E. Mahmoudinezhad Zirdehi. Shape memory polymers and effects of chemo-mechanical coupling: a molecular dynamic study. PhD Thesis, Ruhr Universität Bochum, (2020)
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2017
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T. Pradhan. Comparison of various interatomic potentials for point-defect migration in transition metals. (2017)
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T. Schablitzki, J. Rogal, R. Drautz. A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy. Philosophical Transactions of The Royal Society A, 375, 20160404, (2017)
I. Roslyakova. Modeling thermodynamical properties by segmented non-linear regression. PhD Thesis, (2017)
S. Münstermann, J. Lian, B. Wu. Modelling of ductile fracture under non-proportional strain paths. Proceedings of the 14th International Conference on Fracture, Rhodes, 1, (2017)
S. Tumminello, N. Del Negro, C. Carrascal et al. Multiphase characterization of Cu-In-Sn alloys with 17 at.% Cu and comparison with calculated phase equilibria. Journal of Phase Equilibria and Diffusion, 38, 276-287, (2017)
S. Vakili, I. Steinbach, F. Varnik. On the numerical evaluation of local curvature for diffuse interface models of microstructure evolution. Procedia Computer Science, 108, 1852-1862, (2017)
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M. Tegeler, O. Shchyglo, R. Darvishi Kamachali et al. Parallel multiphase field simulations with OpenPhase. Computer Physics Communications, 215, 173 - 187, (2017)
L. Huber, B. Grabowski, M. Militzer et al. Ab initio modelling of solute segregation energies to a general grain boundary. Acta Materialia, 132, 138-148, (2017)
F. Körmann, A. Ruban, M. Sluiter. Long-ranged interactions in bcc NbMoTaW high-entropy alloys. Materials Research Letters, 5, 35-40, (2017)
E. Mahmoudinezhad Zirdehi, A. Marquardt, G. Eggeler et al. Molecular dynamics simulations of entangled polymers: The effect of small molecules on the glass transition temperature. Procedia Computer Science, 108, 265-271, (2017)
C. Freysoldt. On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science, 133, 71-81, (2017)
C. Richter, U. Krupp, M. Zeißig. Plastic effects on high cycle fatigue at the edge of contact of turbine blade fixtures. Proceedings of ASME Turbo Expo 2017: Turbomachinery Technical Conference and Exposition, Charlotte, U.S.A, 7A, V07AT31A008, (2017)
K. Koschella, A. Giertler, U. Krupp. Significance of the microstructure hierarchy on VHCF crack initiation and propagation in tempered martensitic steel. Proceedings of the 14th International Conference on Fracture, Rhodes, 1, (2017)
C. Schwarze, A. Gupta, T. Hickel et al. Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling. Physical Review B, 95, 174101, (2017)
B. Wu, N. Vajragupta, J. Lian et al. Prediction of plasticity and damage initiation behaviour of C45E + N steel by micromechanical modelling. Materials & Design, 121, 154-166, (2017)
C. Teijeiro Barjas, H. Ganesan, R. Halver et al. Towards a flexible cell-based framework for parallel scale-bridging simulations in materials science: A first case study. Proceedings of the 5th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, Hungary, Paper 24, (2017)
J. Kundin, A. Choudhary. Application of the anisotropic phase-field crystal model to investigate the lattice systems of different anisotropic parameters and orientations. Modelling and Simulation in Materials Science and Engineering, 25, 055004, (2017)
M. Densow. Accessing descriptions for transferability using high-throughput calculations. (2017)
G. Díaz Leines, R. Drautz, J. Rogal. Atomistic insight into the non-classical nucleation mechanism during solidification in Ni. The Journal of Chemical Physics, 146, 154702, (2017)
R. Darvishi Kamachali, C. Schwarze. Inverse ripening and rearrangement of precipitates under chemomechanical coupling. Computational Materials Science, 130, 292-296, (2017)
J. Kundin. Numerical investigation of the recrystallization kinetics by means of the KWC phase-field model with special order parameters. Modelling and Simulation in Materials Science and Engineering, 25, 045008, (2017)
K. Schacht, A. H. Motaman, U. Prahl et al. A unified dislocation density-dependent physical-based constitutive model for cold metal forming. Proceedings of the 20th International ESAFORM Conference on Material Forming: ESAFORM 2017, 1896, 160020, (2017)
X. Zhang, B. Grabowski, F. Körmann et al. Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B, 95, 165126, (2017)
S. Divinski. Defects and diffusion in ordered compounds. Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques, 449-517, (2017)
A. Paul, T. Launila, S. Divinski. Defects, driving forces and definitions of diffusion coefficients in solids. Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques, 1-54, (2017)
G. Laplanche, T. Birk, S. Schneider et al. Effect of temperature and texture on the reorientation of martensite variants in NiTi shape memory alloys. Acta Materialia, 127, 143-152, (2017)
D. Gaertner, G. Wilde, S. Divinski. Grain boundary diffusion and segregation of ⁵⁷Co in high-purity copper: Radiotracer measurements in B and C diffusion regimes. Acta Materialia, 127, 407-415, (2017)
V. Hieronymus-Schmidt, H. Rösner, A. Zaccone et al. Shear banding in metallic glasses described by alignments of Eshelby quadrupoles. Physical Review B, 95, 134111, (2017)
S. Divinski. Tracer diffusion and understanding the atomic mechanisms of diffusion. Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques, 55-78, (2017)
A. Hartmaier. Vom Atom zum Bauteil und zurück. Physik in unserer Zeit, 48, 190-197, (2017)
S. Gao, M. Fivel, A. Ma et al. 3D discrete dislocation dynamics study of creep behavior in Ni-base single crystal superalloys by a combined dislocation climb and vacancy diffusion model. Journal of the Mechanics and Physics of Solids, 102, 209-223, (2017)
P. Dey, R. Nazarov, B. Dutta et al. Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C κ carbides. Physical Review B, 95, 104108, (2017)
A. Gupta, B. T. Kavakbasi, B. Dutta et al. Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al₃Sc. Physical Review B, 95, 094307, (2017)
A. Ladines, R. Drautz, T. Hammerschmidt. Ab-initio study of C and N point defects in the C14-Fe2Nb phase. Journal of Alloys and Compounds, 693, 1315-1322, (2017)
Y. Buranova, V. Kulitskiy, M. Peterlechner et al. Al₃(Sc,Zr)-based precipitates in Al–Mg alloy: Effect of severe deformation. Acta Materialia, 124, 210-224, (2017)
A. Kwiatkowski da Silva, G. Leyson, M. Kuzmina et al. Confined chemical and structural states at dislocations in Fe–9wt%Mn steels: A correlative TEM-atom probe study combined with multiscale modelling. Acta Materialia, 124, 305-315, (2017)
K. Jahns, M. Landwehr, J. Wübbelmann et al. Modelling of intergranular oxidation by the cellular automata approach. Oxidation of Metals, 87, 285-295, (2017)
J. Görler, I. Lopez-Galilea, L. Mujica et al. Topological phase inversion after long-term thermal exposure of nickel-base superalloys: Experiment and phase-field simulation. Acta Materialia, 124, 151-158, (2017)
Z. Pei, X. Zhang, T. Hickel et al. Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg. Computational Materials, 3, 6, (2017)
V. Khalili, J. Khalil-Allafi, J. Frenzel et al. Bioactivity and electrochemical behavior of hydroxyapatite-silicon-multi walled carbon nano-tubes composite coatings synthesized by EPD on NiTi alloys in simulated body fluid. Materials Science and Engineering C, 71, 473-482, (2017)
H. Dette, J. Gösmann, C. Greiff et al. Efficient sampling in materials simulation - Exploring the parameter space of grain boundaries. Acta Materialia, 125, 145-155, (2017)
N. Ibrahim, M. Peterlechner, F. Emeis et al. Mechanical alloying via high-pressure torsion of the immiscible Cu₅₀Ta₅₀ system. Materials Science and Engineering A, 685, 19-30, (2017)
A. Wieczorek, J. Frenzel, M. Schmidt et al. Optimizing Ni-Ti-based shape memory alloys for ferroic cooling. Functional Materials Letters, 10, 1740001, (2017)
J. Hiebeler. Recovery and Recrystallization during hot deformation in austenitic steel. PhD Thesis, Ruhr-Universität Bochum, (2017)
T. Wang, J. Carrete, A. Roekeghem et al. Ab initio phonon scattering by dislocations. Physical Review B, 95, 7, (2017)
B. Dongre, T. Wang, G. Madsen. Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity. Modelling and Simulation in Materials Science and Engineering, 25, 8, (2017)
Y. Lin, M. Mrovec, V. Vitek. Development of bond-order potentials for bcc transition metals. Solid State Phenomena, 258, 3-10, (2017)
P.B. Straumal, M. Wegner, D.V. Shangina et al. Diffusion of ⁶³Ni in the severely deformed ultrafine grained Cu-base alloys. Scripta Materialia, 127, 141-145, (2017)
D. Edström, D. Sangiovanni, L. Hultman et al. Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation. Journal of Applied Physics, 121, 025302, (2017)
M. Mikula, M. Truchlý, D. Sangiovanni et al. Experimental and computational studies on toughness enhancement in Ti-Al-Ta-N quaternaries. Journal of Vacuum Science & Technology A, 35, 060602, (2017)
B. Konkena, J. Masa, A. J. Botz et al. Metallic NiPS₃@NiOOH core-shell heterostructures as highly efficient and stable electrocatalyst for the oxygen evolution reaction. ACS Catalysis, 7, 229–237, (2017)
D. Guedes, S. Barrez, F. Thébault et al. Modeling and experimental insights of sulfide stress cracking corrosion mechanism. NACE International Corrosion 2017 Conference Proceedings, 9328, (2017)
C. Brecher, W. Bleck, J. Feldhusen et al. Multi-technology platforms (MTPs). Integrative Production Technology: Theory and Applications, 369-514, (2017)
H. Kobayashi, R. Halver, G. Sutmann et al. Polymer conformations in ionic microgels in the presence of salt: Theoretical and mesoscale simulation results. Polymers, 9, 1-19, (2017)
I. Steinbach. Quantum-phase-field concept of matter: Emergent gravity in the dynamic universe. Zeitschrift fur Naturforschung A, 72, 51–58, (2017)
R. Stern. Thermal effects on electrical and dynamical properties of solids. (2017)
M. Mikula, D. Sangiovanni, D. Plašienka et al. Thermally induced age hardening in tough Ta-Al-N coatings via spinodal decomposition. Journal of Applied Physics, 121, 155304, (2017)
S. Menon. Transition path sampling of seeded nucleation during solidification in nickel. (2017)
J. Carrete, B. Vermeersch, A. Katre et al. almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials. Computer Physics Communications, 220, 351-362, (2017)
W. Ko, S. Maisel, B. Grabowski et al. Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys. Acta Materialia, 123, 90-101, (2017)
P. B. Straumal, M. Wegner, D. V. Shangina et al. Diffusion of 63Ni in the severely deformed ultrafine grained Cu-base alloys. Scripta Materialia, 127, 141-145, (2017)
V. V. Popov, E. N. Popova, D. D. Kuznetsov et al. Evolution of Ni structure under ECAP and DCAP and further annealing. Materials Science Forum, 879, 1507-1512, (2017)
W. Bleck, C. Brecher, M. Herty et al. Integrated computational materials and production engineering (ICMPE). Integrative Production Technology: Theory and Applications, 253-364, (2017)
I. Häusler, C. Schwarze, M. Bilal et al. Precipitation of T1 and θ′ phase in Al-4Cu-1Li-0.25Mn during age hardening: Microstructural investigation and phase-field simulation. Materials, 10, 117, (2017)
M. Q. Jiang, G. Wilde, L. H. Dai. Shear band dilatation in amorphous alloys. Scripta Materialia, 127, 54-57, (2017)
2016
J. Wang. Structural transformations in Fe-C alloys: Atomistic modeling of grain boundaries and segregation in α iron. PhD Thesis, Ruhr-Universität Bochum, (2016)
A. K. Vatti. An ab initio study of muscovite mica and formation energy of ions in liquid water. PhD Thesis, Ruhr-Universität Bochum, (2016)
I. Roslyakova, B. Sundman, H. Dette et al. Modeling of Gibbs energies of pure elements down to 0 K using segmented regression. CALPHAD Journal, 55, 165-180, (2016)
M. Vaidya, S. Trubel, B. S. Murty et al. Ni tracer diffusion in CoCrFeNi and CoCrFeMnNi high entropy alloys. Journal of Alloys and Compounds, 688, 994-1001, (2016)
P. Schaffnit, C. Stallybrass, H. Schaar et al. Phase field modeling of the phase transformation in the coarse-grained heat-affected zone of large diameter linepipes. Mathematical Modelling of Weld Phenomena 11, 11, 123-134, (2016)
U. Krupp, A. Giertler, M. Söker et al. The influence of microstructure heterogeneities on the very high cycle fatigue behavior of duplex stainless steel. Solid State Phenomena, 258, 255-258, (2016)
B. Sundman, U. Kattner, C. Sigli et al. The OpenCalphad thermodynamic software interface. Computational Materials Science, 125, 188-196, (2016)
D. Sopu, J. Rogal, R. Drautz. Thermodynamic and kinetic solid-liquid interface properties from transition path sampling. The Journal of Chemical Physics, 145, 244703, (2016)
T. Chakraborty, J. Rogal, R. Drautz. Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys. Physical Review B, 94, 224104, (2016)
A. Ma, A. Hartmaier. A crystal plasticity smooth-particle hydrodynamics approach and its application to equalchannel angular pressing simulation. Modelling and Simulation in Materials Science and Engineering, 24, 085011, (2016)
S. Bhattacharya, G. Madsen. A novel p-type half-Heusler from high-throughput transport and defect calculations. Journal of Materials Chemistry C, 4, 11261-11268, (2016)
F. Kazemi. Effect of boron additions during dendritic solidification on the microstructure and mechanical properties. Master Thesis, Ruhr-Universität Bochum, (2016)
H. Heyn. Molecular Dynamics Simulation of nanoindentation of cc and bcc systems: Influence of hydrogen on vacancies. Master Thesis, Ruhr-Universität Bochum, (2016)
H. Hassan, F. Maqbool, A. Güner et al. Springback prediction and reduction in deep drawing under influence of unloading modulus degradation. International Journal of Material Forming, 9, 619–633, (2016)
R. Stern, G. Madsen. Ab initio investigation of the anomalous phonon softening in FeSi. Physical Review B, 94, 144304, (2016)
R. Scholz, R.-M. Mittendorf, J. Engels et al. Direction-dependent mechanical characterization of cellulose-based composite vulcanized fiber. Materials Testing, 58, 813-817, (2016)
P.A.T. Olsson, M. Mrovec, M. Kroon. First principles characterisation of brittle transgranular fracture of titanium hydrides. Acta Materialia, 118, 362-373, (2016)
E. Borukhovich, M. Boeff, A. Monas et al. Full-field simulation of solidification and forming of polycrystals. MATEC Web of Conferences, 80, 02014, (2016)
Y. Lin, M. Mrovec, V. Vitek. Importance of inclusion of the effect of s electrons into bond-order potentials for transition bcc metals with d-band mediated bonding. Modelling and Simulation in Materials Science and Engineering, 24, 085001, (2016)
M. Kulosa. Modellierung der elastischen und thermischen Eigenschaften sowie des Schädigungsverhaltens poröser partikelbasierter Keramiken. PhD Thesis, Ruhr-Universität Bochum, (2016)
J. Hiebeler, K. Khlopkov, O. Shchyglo et al. Modelling of flow behaviour and dynamic recrystallization during hot deformation of MS-W 1200 using the phase field framework. MATEC Web of Conferences, 80, 01003, (2016)
G. Du. Phase-field simulation of lath martensite in low-carbon steel. PhD Thesis, Ruhr-Universität Bochum, (2016)
A. Monas. Phase-field simulation of morphology evolution during eutectic solidification. PhD Thesis, Ruhr-Universität Bochum, (2016)
R. Sivanesapillai, N. Falkner, A. Hartmaier et al. A CSF-SPH method for simulating drainage and imbibition at pore-scale resolution while tracking interfacial areas. Advances in Water Resources, 1, 212-234, (2016)
M. Bilal. Growth kinetics and coherency loss from θ´ to θ in Al-Cu alloy: A phase-field study. Master Thesis, Ruhr-Universität Bochum, (2016)
X. Zhang, T. Hickel, J. Rogal et al. Interplay between interstitial displacement and displacive lattice transformations. Physical Review B, 94, 104109, (2016)
R. Hameed. Micromechanical modeling of strength of tempered martensitic steels based on crystal plasticity. PhD Thesis, Ruhr-Universität Bochum, (2016)
N. Alemayehu, I. Steinbach. Phase field modeling of intercalation kinetics: A finite interface dissipation approach. MRS Communications, 6, 270-282, (2016)
T. Hammerschmidt, J. Koßmann, C. Zenk et al. The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys. Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys, 89-96, (2016)
C. Zenk, S. Neumeier, M. Kolb et al. The role of the base element in γ-strengthened cobalt/nickel-base superalloys. Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys, 971-980, (2016)
O. Shchyglo, T. Hammerschmidt, M. Čák et al. Atomistically informed extended Gibbs energy description for phase-field simulation of tempering of martensitic steel. Materials, 9, 669, (2016)
J. Wang, R. Janisch, G. Madsen et al. First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries. Acta Materialia, 115, 259-268, (2016)
V. Bhogireddy. Liquid metal induced grain boundary embrittlement: A multi-scale study. PhD Thesis, Ruhr-Universität Bochum, (2016)
M. Hassani, P. Engels, D. Raabe et al. Localized plastic deformation in a model metallic glass: A survey of free volume and local force distributions. Journal of Statistical Mechanics: Theory and Experiment, 2016, 084006, (2016)
E. Borukhovich, G. Du, M. Stratmann et al. Microstructure design of tempered martensite by atomistically informed full-field simulation: From quenching to fracture. Materials, 9, 673, (2016)
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz et al. Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations. Computer Physics Communications, 204, 64-73, (2016)
R. Stern, B. Dongre, G. Madsen. Extrinsic doping of the half-Heusler compounds. Nanotechnology, 27, 334002, (2016)
J. Leuthold, G. Reglitz, M. Wegner et al. Local texture-microstructure correlation due to deformation localization in ECAP-processed nickel. Materials Science and Engineering A, 669, 196-204, (2016)
S. Bhattacharya, R. Chmielowski, G. Dennler et al. Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations. Journal of Materials Chemistry A, 4, 11086-11093, (2016)
P. Camargos Macieira. Simulation of the microstructure evolution during hot rolling of VDM® alloy 718. Master Thesis, Ruhr-Universität Bochum, (2016)
G. Sutmann. Green’s function enriched Poisson solver for electrostatics in many-particle systems. Proceedings of the International Conference on Numerical Analysis and Applied Mathematics, 1738, 480092, (2016)
M. Schröder. Lattice dynamics in hybrid-perovskites. Master Thesis, Ruhr-Universität Bochum, (2016)
S. Schreiber. Simulation of plastic deformation in α-FeC with analytic bond-order potentials. PhD Thesis, Ruhr-Universität Bochum, (2016)
S. Abbas. Size effect in mechanical properties of multilayered material by accumulative roll bonding. Master Thesis, Ruhr-Universität Bochum, (2016)
V. Paidar, M. Čák. Three types of dislocation core structure in B2 alloys. Intermetallics, 73, 21-25, (2016)
A. Subramanyam. A first principles study of effects of manganese on hydrogen embrittlement of a carbon segregated E5 (310)[00]) grain boundary in α iron. Master Thesis, Ruhr-Universität Bochum, (2016)
D. Di Stefano, R. Nazarov, T. Hickel et al. First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe. Physical Review B, 93, 184108, (2016)
A. Breidi, S. Fries, M. Palumbo et al. First-principles modeling of energetic and mechanical properties of Ni–Cr, Ni–Re and Cr–Re random alloys. Computational Materials Science, 117, 45-53, (2016)
M. Boeff. Micromechanical modelling of fatigue crack initiation and growth. PhD Thesis, Ruhr-Universität Bochum, (2016)
R. Sivanesapillai. Pore-scale study of non-Darcian fluid flow in porous media using smoothed-particle hydrodynamics. PhD Thesis, Ruhr-Universität Bochum, (2016)
I. Binkowski, J. Horbach, S. Divinski et al. Shear band relaxation in a deformed bulk metallic glass. Acta Materialia, 109, 330-340, (2016)
A. Breidi, S. Fries, A. Ruban. Ideal compressive strength of fcc Co, Ni, and Ni-rich alloys along the ⟨001⟩ direction: A first-principles study. Physical Review B, 93, 144106, (2016)
B. Reinholz, S. Brinckmann, A. Hartmaier et al. Influence of the twin microstructure on the mechanical properties in magnetic shape memory alloys. Acta Materialia, 108, 197-206, (2016)
R. Halver, G. Sutmann. Multi-threaded construction of neighbour lists for particle systems in OpenMP. Parallel Processing and Applied Mathematics, 9574, 153-165, (2016)
K. Cheng, L. Zhang, C. Schwarze et al. Phase-field simulation of liquid phase migration in the WC–Co system during liquid phase sintering. International Journal of Materials Research, 107, 309-314, (2016)
A. Bialon, T. Hammerschmidt, R. Drautz. Three-parameter crystal-structure prediction for sp-d‐valent compounds. Chemistry of Materials, 28, 2550-2556, (2016)
E. Turchenko. Automated data proceeding and its application to creep experiments. Master Thesis, Ruhr-Universtität Bochum, (2016)
E. Turchenko. Automated data proceeding and its application to creep experiments. Master thesis, (2016)
S. Neumeier, H. U. Rehman, J. Neuner et al. Diffusion of solutes in fcc cobalt investigated by diffusion couples and first principles kinetic Monte Carlo. Acta Materialia, 106, 304-312, (2016)
P. Veluvali. Influence of interstitial defects on the structural and mechanical properties of lamellar TiAl alloys. Master Thesis, Ruhr-Universität Bochum, (2016)
M. Dakshinamurthy. Micromechanical modeling of the effect of transformation induced plasticity on crack propagation in multiphase steels. Master Thesis, Ruhr-Universität Bochum, (2016)
C. Schwarze, R. Darvishi Kamachali, I. Steinbach. Phase-field study of Zener drag and pinning of cylindrical particles in polycrystalline materials. Acta Materialia, 106, 59-65, (2016)
Y. Buranova, H. Rösner, S. Divinski et al. Quantitative measurements of grain boundary excess volume from HAADF-STEM micrographs. Acta Materialia, 106, 367-373, (2016)
M. Kanani, A. Hartmaier, R. Janisch. Stacking fault based analysis of shear mechanisms at interfaces in lamellar TiAl alloys. Acta Materialia, 106, 208-218, (2016)
Y. Di, J. Lian, B. Wu et al. The second blind Sandia Fracture Challenge: Improved MBW model predictions for different strain rates. International Journal of Fracture, 198, 149-165, (2016)
B. L. Boyce, S. L. B. Kramer, T. R. Bosiljevac et al. The second Sandia Fracture Challenge: Predictions of ductile failure under quasi-static and moderate-rate dynamic loading. International Journal of Fracture, 198, 5-100, (2016)
I. Lopez-Galilea, J. Koßmann, A. Kostka et al. The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1. Journal of Materials Science, 51, 2653-2664, (2016)
S. Surendralal. Automated calculations for charged point defects in magnesium oxide and iron oxides. Master Thesis, Ruhr-Universität Bochum, (2016)
G. Díaz Leines, J. Rogal. Comparison of minimum-action and steepest-descent paths in gradient systems. Physical Review E, 93, 022307, (2016)
C. Teijeiro Barjas, T. Hammerschmidt, B. Seiser et al. Complexity analysis of simulations with analytic bond-order potentials. Modelling and Simulation in Materials Science and Engineering, 24, 025008, (2016)
T. Hammerschmidt, A. Ladines, J. Koßmann et al. Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases. Crystals, 6, 18, (2016)
R. Chmielowski, S. Bhattacharya, W. Xie et al. High thermoelectric performance of tellurium doped paracostibite. Journal of Materials Chemistry C, 15, 3094-3100, (2016)
C. Zenk, S. Neumeier, N. M. Engl et al. Intermediate Co/Ni-base model superalloys — Thermophysical properties, creep and oxidation. Scripta Materialia, 112, 83-86, (2016)
H. Hajiyani. Mechanical and electrochemical properties of mixed transition metal oxides in cathode materials. PhD Thesis, Ruhr-Universität Bochum, (2016)
A. Asaadi. Molecular dynamics simulations of nano-indentation in lamellar γ-γ' microstructures of TiAl. Master Thesis, Ruhr-Universität Bochum, (2016)
V. Begum. Parallelization of Wolff single-cluster algorithm in 2D Ising model with MPI. Master Thesis, Ruhr-Universität Bochum, (2016)
S. Sampath, R. Rementeria, X. Huang et al. The role of silicon, vacancies, and strain in carbon distribution in low temperature bainite. Journal of Alloys and Compounds, 673, 289-294, (2016)
M. Wambach, R. Stern, S. Bhattacharya et al. Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments. Advanced Electronic Materials, 2, 1500208, (2016)
S. Gao. 3D discrete dislocation dynamics study on fundamental creep mechanisms in single crystal superalloys. PhD Thesis, Ruhr-Universität Bochum, (2016)
P. Engels. A multi-phase-field simulation approach incorprating finite, elasto-plastic deformations. PhD Thesis, Ruhr-Universität Bochum, (2016)
J. Duncan, A. Harjunmaa, R. Terrell et al. Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations. Physical Review Letters, 116, 035701, (2016)
I. S. Golovin, V. V. Palacheva, A. I. Bazlov et al. Diffusionless nature of D0₃ → L1₂ transition in Fe₃Ga alloys. Journal of Alloys and Compounds, 656, 897-902, (2016)
N. Nollmann, I. Binkowski, V. Schmidt et al. Impact of micro-alloying on the plasticity of Pd-based bulk metallic glasses. Scripta Materialia, 111, 119-122, (2016)
X. Pang, R. Janisch, A. Hartmaier. Interplanar potential for tension-shear coupling at grain boundaries derived from ab initio calculations. Modelling and Simulation in Materials Science and Engineering, 24, 015007, (2016)
T. Lyu. Microstructure and micromechanical modelling of AI-Cu dissimilar material connections. Master Thesis, Ruhr-Universität Bochum, (2016)
C. Steger. Optimierung des Lagenaufbaus für ein Monocoque in Sandwichbauweise. Master Thesis, Ruhr-Universität Bochum, (2016)
S. Papenkort. Simulation von Ermüdungsrisswachstum in polykristallinen Mikrostrukturen unter zyklischer Belastung / Simulation of fatigue crack growth in polycrystalline microstructures under cyclic loading conditions. Master Thesis, Ruhr-Universität Bochum, (2016)
V. Kulitskiy, S. Malopheyev, Y. Buranova et al. Ultrafine-grained structure produced by FSW and ECAP in Al-Mg-Sc-Zr alloy: Comparison. Materials Science Forum, 838, 379-384, (2016)
2015
L. Poggenpohl. Entwicklung eines mechanischen Ersatzmodells zur Beschreibung gesinterter Keramiken. Master Thesis, Ruhr-Universität Bochum, (2015)
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R. Drautz, I. Steinbach. Applications of scale-bridging to computational materials design. Modelling and Simulation in Materials Science and Engineering, 22, 030201, (2014)
J. Amodeo, C. Begau, E. Bitzek. Atomistic simulations of compression tests on Ni₃Al nanocubes. Materials Research Letters, 2, 140-145, (2014)
M. Ford, R. Drautz, T. Hammerschmidt et al. Convergence of an analytic bond-order potential for collinear magnetism in Fe. Modelling and Simulation in Materials Science and Engineering, 22, 034005, (2014)
F. Varnik, S. Mandal, V. Chikkadi et al. Correlations of plasticity in sheared glasses. Physical Review E, 89, 1 - 6, (2014)
R. Darvishi Kamachali, E. Borukhovich, N. Hatcher et al. DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni₄Ti₃ precipitation. Modelling and Simulation in Materials Science and Engineering, 22, 034003, (2014)
G. Wilde. Early stages of crystal formation in glass-forming metallic alloys. Glass – selected properties and crystallization, 95-135, (2014)
Y.P. Mitrofanov, M. Peterlechner, S. Divinski et al. Impact of plastic deformation and shear band formation on the boson heat capacity peak of a bulk metallic glass. Physical Review Letters, 112, 135901, (2014)
E. Borukhovich, P. Engels, T. Böhlke et al. Large strain elasto-plasticity for diffuse interface models. Modelling and Simulation in Materials Science and Engineering, 22, 034008, (2014)
J. Bünz, T. Brink, K. Tsuchija et al. Low temperature heat capacity of a severely deformed metallic glass. Physical Review Letters, 112, 135501, (2014)
J. Drain, R. Drautz, D. Pettifor. Magnetic analytic bond-order potential for modeling the different phases of Mn at zero Kelvin. Physical Review B, 89, 134102, (2014)
S. V. Madge, A. Caron, R. Gralla et al. Novel W-based metallic glass with high hardness and wear resistance. Intermetallics, 47, 6-10, (2014)
G. Laplanche, J. Pfetzing-Micklich, G. Eggeler. Orientation dependence of stress-induced martensite formation during nanoindentation in NiTi shape memory alloys. Acta Materialia, 68, 19-31, (2014)
N. Hatcher, G. Madsen, R. Drautz. Parameterized electronic description of carbon cohesion in iron grain boundaries. Journal of Physics: Condensed Matter, 26, 145502, (2014)
H. Kim, S. Kim, W. Dong et al. Phase-field modeling for 3D grain growth based on a grain boundary energy database. Modelling and Simulation in Materials Science and Engineering, 22, 034004, (2014)
F. Falsafi. Thermophysical properties of Ti and Ni-Ti alloys: first-principle calculations compared to evaluated emperimental results. Master Thesis, Ruhr-Universität Bochum, (2014)
T. Wang, G. Madsen, A. Hartmaier. Atomistic study of the influence of lattice defects on the thermal conductivity of silicon. Modelling and Simulation in Materials Science and Engineering, 22, 035011, (2014)
S. Divinski, G. Reglitz, M. Peterlechner et al. Effect of pinning by an orientation gradient on the thermal stability of ultrafine grained Ni produced by equal channel angular pressing. Journal of Applied Physics, 115, 113503, (2014)
T. Katiyar. Phase-field study of mechanically driven grain growth. Master Thesis, Ruhr-Universität Bochum, (2014)
S. Roy, S. Divinski, A. Paul. Reactive diffusion in the Ti-Si system and the significance of the parabolic growth constant. Philosophical Magazine, 94, 683-699, (2014)
M. Gross, T. Krüger, F. Varnik. Rheology of dense suspensions of elastic capsules: normal stresses, yield stress, jamming and confinement effects. Soft Matter, 10, 4360-4372, (2014)
A. Glensk, B. Grabowski, T. Hickel et al. Breakdown of the Arrhenius Law in describing vacancy formation energies: the importance of local anharmonicity revealed by ab initio thermodynamics. Physical Review X, 4, 011018, (2014)
Y. Zhou, Z. Yang, T. Wang et al. Crack propagation behaviours at Cu/SiC interface by molecular dynamics simulation. Computational Materials Science, 82, 17-25, (2014)
H. Emmerich, P. Virnau, G. Wilde et al. Heterogeneous nucleation and microstructure formation: steps towards a system and scale bridging understanding. European Physical Journal Special Topics, 223, 337-346, (2014)
J. Zhang, R. Rynko, J. Frenzel et al. Ingot metallurgy and microstructural characterization of Ti–Ta alloys. International Journal of Materials Research, 105, 156-167, (2014)
M. Addis. Lattice Boltzmann studies of non-Newtonian fluids. Master Thesis, Ruhr-Universität Bochum, (2014)
J. Bokeloh, G. Wilde, R. E. Rozas et al. Nucleation barriers for the liquid-to-crystal transition in simple metals: experiment vs. simulation. European Physical Journal Special Topics, 223, 511-526, (2014)
M. M. Franke, R. Singer, I. Steinbach. Tertiary dendritic instability in late stage solidification of Ni-based superalloys. Modelling and Simulation in Materials Science and Engineering, 22, 025026, (2014)
A. S. Makarov, V. A. Khonik, G. Wilde et al. "Defect"-induced heat flow and shear modulus relaxation in a metallic glass. Intermetallics, 44, 106-109, (2014)
T. Hickel, U. Kattner, S. Fries. Computational thermodynamics: recent developments and future potential and prospects. Physica Status Solidi B, 251, 9-13, (2014)
A. Tahir. Development and validation of a scale-bridging method for simulation of intergranular fracture in body-centered cubic metals. PhD Thesis, Ruhr-Universität Bochum, (2014)
J. Pfetzing-Micklich, N. Wieczorek, T. Simon et al. Direct microstructural evidence for the stress induced formation of martensite during nanoindentation of NiTi. Materials Science and Engineering A - Structural Material Properties, 591, 33-37, (2014)
M. Palumbo, S. Fries, T. Hammerschmidt et al. First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re-X systems (X = Ta, V, W) . Computational Materials Science, 81, 433-445, (2014)
T. Hammerschmidt, I.A. Abrikosov, D. Alfe et al. Including the effects of pressure and stress in thermodynamic functions. Physica Status Solidi B, 251, 81-96, (2014)
F. Körmann, A. Breidi, S. Dudarev et al. Lambda transitions in materials science: recent advances in CALPHAD and first-principles modelling. Physica Status Solidi B, 251, 53-80, (2014)
J. Görler. Mesoscopic simulation of the influence of misfit dislocations on the morphology of the γ′-phase in Ni-Base superalloys. Master Thesis, Ruhr-Universität Bochum, (2014)
J. Heyer, S. Brinckmann, J. Pfetzing-Micklich et al. Microshear deformation of gold single crystals. Acta Materialia, 62, 225-238, (2014)
C. Begau, A. Hartmaier. Microstructural characterization of shape memory alloys on the atomic scale. TMS 2014 Supplemental Proceedings, 247-256, (2014)
L. Bjerg, B. B. Iversen, G. Madsen. Modeling the thermal conductivity of the zinc antimonides ZnSb and Zn₄Sb₃. Physical Review B, 89, 024304, (2014)
P. Engels, C. Begau, S. Gupta et al. Multiscale modelling of nanoindentation: from atomistic to continuum models. Nanomechanical analysis of high performance materials, 203, 285-322, (2014)
A. Ma, A. Hartmaier. On the influence of isotropic and kinematic hardening caused by strain gradients on the deformation behaviour of polycrystals. Philosophical Magazine, 94, 125-140, (2014)
J. Rogal, S. V. Divinski, M. Finnis et al. Perspectives on point defect thermodynamics. Physica Status Solidi B, 251, 97-129, (2014)
W. Arif. Superalloy single crystal creep deformation modelling by crystal plasticity finite element method. Master Thesis, Ruhr-Universität Bochum, (2014)
R. Stern, F. Effenberger, H. Fichtner et al. The space-fractional diffusion-advection equation: analytical solutions and critical assessment of numerical solutions. Fractional Calculus and Applied Analysis, 17, 171-190, (2014)
M. Palumbo, B. Burton, A. Costa e Silva et al. Thermodynamic modelling of crystalline unary phases. Physica Status Solidi B, 251, 14-32, (2014)
2013
W. Song, J. von Appen, P. Choi et al. Atomic-scale investigation of ε and θ precipitates in bainite in 100Cr6 bearing steel by atom probe tomography and ab initio calculations. Acta Materialia, 61, 7582-7590, (2013)
R. Mathieu, N. Dupin, J. Crivello et al. CALPHAD description of the Mo–Re system focused on the sigma phase modelling. CALPHAD, 43, 18-31, (2013)
J. Olbricht, A. Yawny, J. L. Pelegrina et al. Characteristics of the stress-induced formation of R-phase in ultrafine-grained NiTi shape memory wire. Journal of Alloys and Compounds, 579, 249-252, (2013)
A. Behler, N. Teichert, B. Dutta et al. Thickness dependent exchange bias in martensitic epitaxial Ni-Mn-Sn thin films. AIP Advances, 3, 122112, (2013)
M. S. Schmøkel, L. Bjerg, F. K. Larsen et al. Comparative study of X-ray charge density data on CoSb₃. Acta. Cryst. Sect. A, 69, 570, (2013)
M. Wegner, J. Leuthold, M. Peterlechner et al. Percolating porosity in ultrafine grained copper processed by high pressure torsion. Journal of Applied Physics, 114, 183509, (2013)
R. Darvishi Kamachali, E. Borukhovich, O. Shchyglo et al. Solutal gradients in strained equilibrium. Philosophical Magazine Letters, 93, 680-687, (2013)
T. Hammerschmidt, A. Bialon, D. Pettifor et al. Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map. New Journal of Physics, 15, 115016, (2013)
U. Preiss, E. Borukhovich, N. Alemayehu et al. A permeation model for the electrochemical interface . Modelling and Simulation in Materials Science and Engineering, 21, 074006, (2013)
A. Tahir, R. Janisch, A. Hartmaier. Ab initio calculation of traction separation laws for a grain boundary in molybdenum with segregated C impurites. Modelling and Simulation in Materials Science and Engineering, 21, 16, (2013)
H. Hajiyani, U. Preiss, R. Drautz et al. High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes. Modelling and Simulation in Materials Science and Engineering, 21, 074004, (2013)
I. Opahle, A. Parma, E. McEniry et al. High-throughput study of the structural stability and thermoelectric properties of transition metal silicides. New Journal of Physics, 15, 105010, (2013)
W. Song, P. Choi, G. Inden et al. On the spheroidized carbide dissolution and elemental partitioning in high carbon bearing steel 100Cr6. Metallurgical and Materials Transactions A, 1, 1, (2013)
M. Stratmann. Simulation of vanadium carbides in microalloyed steel. Simulation of vanadium carbides in microalloyed steel, (2013)
W. Beichel, U. Preiss, B. Benkmil et al. Temperature dependent crystal structure analyses and ion volume determinations of organic salts. Journal of Inorganic and General Chemistry, 639, 2153–2161, (2013)
F. Körmann, B. Grabowski, P. Söderlind et al. Thermodynamic modelling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter, 25, 425401, (2013)
J. Lian, M. Sharaf, P. Kucharczyk et al. A complete damage model associated with localized and diffuse necking for AHSS Sheet. Proceedings of the 6^th Forming Technology Forum, (2013)
J. Neugebauer, T. Hickel. Density functional theory in materials science. WIREs Computational Molecular Science, 3, 438-448, (2013)
S. Münstermann, J. Lian, N. Vajragupta. Evaluation of the cold formability of multiphase steels by damage mechancis approaches. Materials Testing, 55, 628-635, (2013)
J. Zhang, A. Hartmaier, Y. Wei et al. Mechanisms of anisotropic friction in nanotwinned Cu revealed by atomistic simulations. Modelling and Simulation in Materials Science and Engineering, 21, 16, (2013)
U. Preiss, P. Eiden, J. Luczak et al. Modelling the influence of salts on the critical micelle concentration of ionic surfactants. Journal of Colloid and Interface Science, 412, 13-16, (2013)
A. Katre, R. Drautz, G. Madsen. Modelling the lattice dynamics in Si_xGe_1-x alloys. Journal of Physics: Condensed Matter, 25, 365403, (2013)
C. Teijeiro Barjas, G. Sutmann, G. L. Taboada et al. Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C. Journal of Supercomputing, 65, 1050-1062, (2013)
T. Schablitzki, J. Rogal, R. Drautz. Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data. Modelling and Simulation in Materials Science and Engineering, 21, 075008, (2013)
T. Krüger, M. Gross, D. Raabe et al. Crossover from tumbling to tank-treading-like motion in dense simulated suspensions of red blood cells. Soft Matter, 9, 9008-9015, (2013)
C.-W. Cho, J. Ranke, J. Arning et al. In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions. SAR and QSAR in Environmental Research, 24, 863-882, (2013)
N. Vajragupta, J. Lian, M. Sharaf et al. The influence of grain size distribution on strain hardening behaviour for dual phase steels using statistically informed artificial microstructure model and crystal plasticity. Proceedings of the International Conference on Computational Plasticity, Fundamentals and Applications, COMPLAS XII, 1458-1470, (2013)
S. Sampath, R. Janisch. Ab initio prediction of the critical thickness of a precipitate. Journal of Physics: Condensed Matter, 25, 355005, (2013)
A. Koitzsch, T.K. Kim, U. Treske et al. Band-dependent emergence of heavy quasiparticles in CeCoIn₅. Physical Review B, 88, 035124, (2013)
M. Rahim, J. Frenzel, M. Frotscher et al. Bending rotation HCF testing of pseudoelastic Ni-Ti shape-memory alloys. Materialwissenschaft und Werkstofftechnik, 2013, 633-640, (2013)
J. Jadczak, L. Bryja, J. Misiewicz et al. Charge conversion of nearly free and impurity bound magneto-trions immersed in 2D electron or hole gas with optically tunable concentration. Journal of Physics Conference Series, 456, 012017, (2013)
A. Monas, R. Spatschek, C. Hüter et al. Phase field modeling of phase transitions stimulated by Joule heating. Journal of Crystal Growth, 375, 39-48, (2013)
I. Steinbach. Phase-field model for microstructure evolution at the mesoscopic scale. Annual Review of Materials Research, 43, 89-107, (2013)
S. Mandal, V. Chikkadi, B. Nienhuis et al. Single-particle fluctuations and directional correlations in driven hard-sphere glasses. Physical Review E, 88, 022129, (2013)
M. Sharaf, P. Kucharczyk, A. Ma et al. Assessment of fatigue microcrack initiation and growth capabilities in structural steels: an interdisciplinary experimental and numerical method. Proceedings of the 3^rd International Conference of Engineering Against Failure, (2013)
M. Rahim, J. Frenzel, M. Frotscher et al. Impurity levels and fatigue lives of pseudoelastic NiTi shape memory alloys. Acta Materialia, 61, 3667-3686, (2013)
J. Wang, J. Albina, T. Iwasaki et al. Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study. Journal of Materials Research, 28, 1559-1566, (2013)
J. Lian, N. Vajragupta, S. Münstermann. Micromechanical modeling of damage and failure in dual phase steels. Key Engineering Materials, 554-557, 2369-2374, (2013)
A. Bialon. The iron-boron system : ordered structures and point defects. PhD Thesis, Ruhr-Universität Bochum, (2013)
I. Steinbach. Why solidification? Why phase-field?. JOM - The Journal of The Minerals, Metals & Materials Society (TMS), 65, 1096-1102, (2013)
S. Münstermann, N. Vajragupta, B. Weisgerber et al. A numerical study on the mechanical properties and the processing behaviour of composite high strength steels. Materials Testing, 55, 336-344, (2013)
M. Čák, T. Hammerschmidt, R. Drautz. Comparison of analytic and numerical bond-order potentials for W and Mo. Journal of Physics: Condensed Matter, 25, 265002, (2013)
L. Agudo, P. Nörtershäuser, J. Heyer et al. High-temperature and low-stress creep anisotropy of single-crystal superalloys. Acta Materialia, 61, 2926-2943, (2013)
D. Medvedev, F. Varnik, I. Steinbach. Simulating mobile dendrites in a flow. Procedia Computer Science, 18, 2512-2520, (2013)
M. Gross, I. Steinbach, D. Raabe et al. Viscous coalescence of droplets: a lattice Boltzmann study. Physics of Fluids, 25, 052101, (2013)
U. Preiss, G. Steinfeld, H. Scherer et al. Fluorinated weakly coordinating anions [M(hfip)₆]– (M = Nb, Ta): syntheses, structural characterizations and computations. ZAAC - Journal of Inorganic and General Chemistry, 19, 714-721, (2013)
C. Teijeiro Barjas, G. Sutmann, G. L. Taboada et al. Parallel Brownian dynamics simulations with the message-passing and PGAS programming models. Computer Physics Communications, 184, 1191–1202, (2013)
J. Lian, M. Sharaf, F. Archie et al. A hybrid approach for modelling of plasticity and failure behaviour of advanced high-strength steel sheets. International Journal of Damage Mechanics, 22, 188-218, (2013)
A. Bialon, T. Hammerschmidt, R. Drautz. Ab initio study of boron in α-iron: migration barriers and interaction with point defects. Physical Review B, 87, 104109, (2013)
B. Seiser, D. Pettifor, R. Drautz. Analytic bond-order potential expansion of recursion-based methods. Physical Review B, 87, 094105, (2013)
L. Zhang, E. V. Danilova, I. Steinbach et al. Diffuse-interface modelling of solute trapping in rapid solidification: predictions of the hyperbolic phase-field model and parabolic model with finite interface dissipation. Acta Materialia, 61, 4155–4168, (2013)
N. H. Siboni, D. Raabe, F. Varnik. Maintaining the equipartition theorem in small heterogeneous molecular dynamics ensembles. Physical Review E, 87, 030101, (2013)
F. Varnik, A. Rios Nogues, M. Gross et al. Simulation of viscous sintering using the lattice Boltzmann method . Modelling and Simulation in Materials Science and Engineering, 21, 025003, (2013)
N. Vajragupta, J. Lian, S. Münstermann et al. The strategy to consider microstructure features on the formability of AHSS: characterization of grain boundary properties. MEFORM 2013: Simulation von Umformprozessen, (2013)
E. McEniry, R. Drautz, G. Madsen. Environmental tight-binding modelling of nickel and cobalt clusters. Journal of Physics: Condensed Matter , 25, 115502, (2013)
M. Gross, F. Varnik. Interfacial roughening in non-ideal fluids: dynamic scaling in the weak- and strong-damping regime. Physical Review E, 87, 022407, (2013)
V. Ganisetti. Multiscale modelling of the effect of oxygen on structure and cohesion of a symetric tilt grain boundary in molybdenum. Master Thesis, Ruhr-Universität Bochum, (2013)
S. Bandaru. Oblique angle deposition of TiO₂ thin films doped with Nb, W, Fe for solar water splitting. Master Thesis, Ruhr-Universität Bochum, (2013)
. . Hybrid particle-continuum methods in computational material physics, 45, (2013)
. . Hybrid particle-continuum methods in computational material physics, 46, (2013)
M. Ford. Atomistic modelling of iron with magnetic analytic bond-order potentials. PhD Thesis, University of Oxford, (2013)
F. Farahpour, A. Maleknejad, F. Varnik et al. Chain deformation in translocation phenomena. Soft Matter, 9, 2750-2759, (2013)
J. Drain. Development of magnetic bond-order potentials for Mn and Fe-Mn. (2013)
S. Mandal, M. Gross, D. Raabe et al. Flow heterogeneity and correlations in a sheared hard sphere glass: insight from computer simulations. 4^th International Symposium on Slow Dynamics in Complex Systems: Keep Going Tohoku. AIP Conference Proceedings, 1518, 266-271, (2013)
R. Darvishi Kamachali. Grain boundary motion in polycrystalline materials. Ph.D. Thesis, (2013)
C. Schwarze. Grain boundary motion of carbon nanotube reinforced aluminium. Grain boundary motion of carbon nanotube reinforced aluminium, (2013)
H. Hajiyani, U. Preiss, R. Drautz et al. High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes. Modelling and Simulation in Materials Science and Engineering, 21, 074004, (2013)
M. Sharaf, J. Lian, N. Vajragupta et al. Influence of microstructural features on the propagation of microstructurally short fatigue cracks in structural steels. Fatigue of Materials II, 243-250, (2013)
S. Ahmed. On multiscale aspects of fluid saturated porous media. Master Thesis, Ruhr-Universität Bochum, (2013)
G. Díaz Leines. Path-metadynamics: A computational study of conformational transitions in proteins.. (2013)
A. Köster. Plastic deformation and phase transformation: constitutive description of transformation induced plasticity steels. PhD Thesis, Ruhr-Universität Bochum, Bochum, (2013)
S. Sampath. Prediction of the critical thickness of a metastable precipate MoCx in bcc Mo - an ab-initio study. PhD Thesis, Ruhr-Universität Bochum, Bochum, (2013)
M. S. Schmokel, L. Bjerg, J. Overgaard et al. Pushing X-ray electron densities to the limit: thermoelectric CoSb₃. Angewandte Chemie - International Edition, 52, 1503-1506, (2013)
D. Pettifor, B. Seiser, R. Margine et al. Size versus electronic factors in transition metal carbide and TCP phase stability. Philosophical Magazine, 93, 3907-3924, (2013)
J. Gehrmann. Transferable reduced TB models for elemental Si and N and binary Si-N systems. (2013)
M. Rahim. Untersuchungen zum Einfluss von Kohlen- und Sauerstoff-Verunreinigungen auf das Ermüdungsverhalten von pseudoelastischen NiTi-Formgedächtnislegierungen. (2013)
J. Pfetzing-Micklich, C. Somsen, A. Dlouhy et al. On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi. Acta Materialia, 61, 602-616, (2013)
2012
T. Klaver, G. Madsen, R. Drautz. A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes. Intermetallics, 31, 137-144, (2012)
D. Psiachos, T. Hammerschmidt, R. Drautz. Ab-initio study of the interaction of H with substitutional solute atoms in alpha-Fe: trends across the transition-metal series. Computational Materials Science, 65, 235-238, (2012)
M. Gross, F. Varnik. Critical dynamics of an isothermal compressible nonideal fluid. Physical Review E, 86, 061119, (2012)
I. Opahle, G. Madsen, R. Drautz. High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides. Physical Chemistry Chemical Physics, 14, 16197–16202, (2012)
V. Chikkadi, S. Mandal, B. Nienhuis et al. Shear-induced anisotropic decay of correlations in hard-sphere colloidal glasses . EPL Journal, 100, 56001, (2012)
Y. Ouyang, X. Tong, C. Li et al. Thermodynamic and physical properties of FeAl and Fe₃Al: an atomistic study by EAM simulation. Physica B, 407, 4530-4536, (2012)
I. Lopez-Galilea, S. Huth, S. Fries et al. Microsegregation and secondary phase formation during directional solidification of the single-crystal Ni based superalloy LEK94. Metallurgical and Materials Transactions A, 43, 5153–5164, (2012)
P. Engels, A. Ma, A. Hartmaier. Continuum simulation of the evolution of dislocation densities during nanoindentation. International Journal of Plasticity, 38, 159-169, (2012)
Y. Du, J. Rogal, R. Drautz. Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study. Physical Review B, 86, 174110, (2012)
O. Shchyglo, U. Salman, A. Finel. Martensitic phase transformations in Ni–Ti-based shape memory alloys: The Landau theory. Acta Materialia, 60, 6784–6792, (2012)
M. Gross, F. Varnik. Spreading dynamics of nanodrops: A lattice Boltzmann study. International Journal of Modern Physics C, 25, 7, (2012)
R. Fechner, M. Stratmann, R. Gößling et al. The functional role of the ischiopubic membrane for the mechanical loading of the pubis in the domestic fowl (Gallus gallus). Journal of Anatomy, 222, 305 - 312, (2012)
J. Zhang, T. Sun, Y.D. Yan et al. Atomistic investigation of scratching-induced deformation twinning in nanocrystalline Cu. Journal of Applied Physics, 112, 073526, (2012)
N. Hatcher, G. Madsen, R. Drautz. DFT-based tight-binding modeling of iron-carbon. Physical Review B, 86, 155115, (2012)
T. Hickel, M. Uijttewaal, A. Al-Zubi et al. Ab initio-based prediction of phase diagrams: application to magnetic shape memory alloys. Advanced Engineering Materials, 14, 547-561, (2012)
C. Begau. Characterization of crystal defects during molecular dynamics simulations of mechanical deformation. Ph.D. Thesis, Ruhr-University Bochum, (2012)
D. Mahajan, A. Hartmaier. Mechanisms of crazing in glassy polymers revealed by molecular dynamics simulations. Physical Review E, 86, 021802, (2012)
B. Reinholz, S. Brinckmann. Phase transformations in the proximity of TiC precipitates in a NiTi matrix during fatigue. International Journal of Fatigue, 41, 72-82, (2012)
C. Hüter, G. Boussinot, E. Brener et al. Solidification in syntectic and monotectic systems. Physical Review E, 86, 021603, (2012)
X. Pang, N. Ahmed, R. Janisch et al. The mechanical shear behavior of Al single crystals and grain boundaries. Journal of Applied Physics, 112, 023503, (2012)
J. Zhang, T. Sun, A. Hartmaier et al. Atomistic simulation of the influence of nanomachining-induced deformation on subsequent nanoindentation. Computational Materials Science, 59, 14-21, (2012)
M. Schick, B. Hallstedt, A. Glensk et al. Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg-Si system. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 37, 77-86, (2012)
L. Bjerg, G. Madsen, B. Iversen. Ab initio calculations of intrinsic point defects in ZnSb. Chemistry of Materials, 24, 2111−2116, (2012)
A. Köster, A. Ma, A. Hartmaier. Atomistically informed continuum model for body centered cubic iron. Actra Materialia, 60, 3894-3901, (2012)
A. Köster, A. Ma, A. Hartmaier. Atomistically informed crystal plasticity model for body-centered cubic iron. Acta Materialia, 60, 3894–3901, (2012)
M. Gross, F. Varnik. Simulation of static critical phenomena in nonideal fluids with the Lattice Boltzmann method. Physical Review E, 85, 056707, (2012)
I. Steinbach, L. Zhang, M. Plapp. Phase-field model with finite interface dissipation. Acta Materialia, 60, 2689-2701, (2012)
L. Zhang, I. Steinbach. Phase-field model with finite interface dissipation: extension to multi-component multi-phase alloys. Acta Materialia, 60, 2702-2710, (2012)
U. Aydin, L. Ismer, T. Hickel et al. Solution enthalpy of hydrogen in fourth row elements: systematic trends derived from first principles. Physical Review B, 85, 155144, (2012)
S. Sandlöbes, M. Friák, S. Zäfferer et al. The relation between ductility and stacking fault energies in Mg and Mg-Y alloys. Acta Materialia, 60, 3011-3021, (2012)
R. Nazarov, T. Hickel, J. Neugebauer. Vacancy formation energies in fcc metals: influence of exchange-correlation functionals and correction schemes. Physical Review B, 85, 144118, (2012)
R. Darvishi Kamachali, I. Steinbach. 3-D phase-field simulation of grain growth: topological analysis versus mean-field approximations. Acta Materialia, 60, 2719-2728, (2012)
N. Vajragupta, V. Uthaisangsuk, B. Schmaling et al. A micromechanical damage simulation of dual phase steels using XFEM. Computational Materials Science , 54, 271-279, (2012)
F. Körmann, A. Dick, B. Grabowski et al. Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron. Physical Review B, 85, 125104, (2012)
S. Mandal, M. Gross, D. Raabe et al. Heterogeneous shear in hard sphere glasses. Physical Review Letters, 108, 098301, (2012)
A. Hartmaier. Large-scale molecular dynamics studies and scale-briding models for deformation and failure of materials. Hierarchical Methods for Dynamics in Complex Molecular Systems, 10, 107-114, (2012)
A. Monas. Modeling of phase change materials for nonvolatile data storage using GPU simulations. Master Thesis, Ruhr-Universität Bochum, (2012)
F. Otto, E. Payton, J. Frenzel et al. The effectiveness of coincidence site lattice criteria in predicting creep cavitation resistance. Journal of Materials Science, 47, 2915-2927, (2012)
T. Hickel, B. Grabowski, F. Körmann et al. Advancing density functional theory to finite temperatures: methods and applications in steel design. Journal of Physics: Condensed matter, 24, 053202, (2012)
Y. Du, L. Zhang, S.L. Cui et al. Atomic mobilities and diffusivities in Al alloys. Science China - Technological Science, 55, 306-328, (2012)
L. Zhu, M. Friák, A. Dick et al. First-principles study of the thermodynamic and elastic properties of eutectic Fe-Ti alloys. Acta Materialia, 60, 1594-1602, (2012)
P. Söderlind, B. Grabowski, L. Yang et al. High-temperature phonon stabilization of γ-uranium from relativistic first-principles theory. Physical Review B, 85, 060301, (2012)
Y. Gao, N. Zhou, F. Yang et al. P-phase precipitation and its effect on martensitic transformation in (Ni,Pt)Ti shape memory alloys. Acta Materialia, 60, 1514-1527, (2012)
L. Zhang, Y. Du, H.H. Xu et al. Thermodynamic description of the Mn-Si-Zn system. Science China - Technological Science, 55, 475-483, (2012)
V. Arima, M. Iurlo, L. Zoli et al. Toward quantum-dot cellular automata units: thiolated-carbazole linked bisferrocenes. Nanoscale, 4, 813-823, (2012)
D. Holec, M. Friák, J. Neugebauer et al. Trends in the elastic response of binary early transition metal nitrides. Physical Review B, 85, 064101, (2012)
J. Zhang, Y. Wei, T. Sun, A. Hartmaier, et al.. Twin boundary spacing-dependent friction in nanotwinned copper. Physical Review B , 85, 054109, (2012)
J. Zhang, W. Yujie, S. Tao et al. Twin boundary spacing-dependent friction in nanotwinned copper. Physical Review B, 85, 5, (2012)
Y. S. Lin, M. Čák, V. Paidar et al. Why is the slip direction different in different B2 alloys?. Acta Materialia, 60, 881-888, (2012)
C.W. Cho, C. Jungnickel, S. Stolte et al. Determination of LFER descriptors of 30 cations of ionic liquids—progress in understanding their molecular interaction potentials. ChemPhysChem, 13, 780–787, (2012)
B. Schmaling. Determination of plastic material properties on different length scales by indentation techniques and inverse analyses. Ph.D. Thesis, Ruhr-University Bochum, (2012)
D. Korbmacher. Dual scale modeling of hydrogen embrittlement. Master Thesis, Ruhr-University Bochum, (2012)
A. Ma, A. Hartmaier. Scale bridging modeling of plastic deformation and damage initiation in polycrystals. Polycrystalline materials - theoretical and practical aspects, 3-26, (2012)
T. Hammerschmidt, B. Seiser, M. Čák et al. Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure. Superalloys 2012, 135-142, (2012)
Y. Tang, Y. Du, L. Zhang et al. Thermodynamic description of the Al–Mg–Si system using a new formulation for the temperature dependence of the excess Gibbs energy. Thermochimica Acta, 527, 131-142, (2012)
C. Begau, J. Hua, A. Hartmaier. A novel approach to study dislocation density tensors and lattice-rotation patterns in atomistic simulations. Journal of the Mechanics and Physics of Solids, 60, 711-722, (2012)
S. Brinckmann, D. Mahajan, A. Hartmaier. A scheme to combine molecular dynamics and dislocation dynamics . Modelling and Simulation in Materials Science and Engineering, 20, 045001, (2012)
B. Schmaling, A. Hartmaier. Determination of plastic material properties by analysis of residual imprint geometry of indentation. Journal of Materials Research, 27, 2167-2177, (2012)
F. Otto, G. B. Viswanathan, E. Payton et al. On the effect of grain boundary segregation on creep and creep rupture. Acta Materialia, 60, 2982–2998, (2012)
B. Seiser, T. Hammerschmidt, R. Drautz et al. TCP phase stability in Ni-based superalloys. Proceedings of NATO STO MP AVT 187 'Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments.', (2012)
2011
X. Pang, Z.Q. Liu, S.Q. Wang et al. Effects of Bi segregation on the tensile properties of Cu/Cu₃Sn(100) interface. Microelectronics Reliability, 51, 2330-5, (2011)
R. Hameed. Fitting of plasticity parameters based on indentatiotion results. Master thesis, (2011)
C. Dai, H.H. Xu, S.Q. Wang et al. Interdiffusivities and atomic mobilities in fcc Cu–Al–Fe alloys. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 35, 556–561, (2011)
B. Grabowski, P. Söderlind, T. Hickel et al. Temperature-driven phase transitions from first principles including all relevant excitations: the fcc-to-bcc transition in Ca. Physical Review B, 84, 214107, (2011)
Y. Peng, Y. Du, L. Zhang et al. Thermodynamic modeling of the C–RE (RE = La, Ce and Pr) systems. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 35, 533–541, (2011)
R. Drautz, D. Pettifor. Valence-dependent analytic bond-order potential for magnetic transition metals. Physical Review B, 84, 214114, (2011)
M. Siewert, M. Gruner, A. Dannenberg et al. Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters, 99, 191904, (2011)
U. Preiss, W. Beichel, A. M. T. Erle et al. Is universal, simple melting point prediction possible?. ChemPhysChem, 12, 2959–2972, (2011)
R. Margine, A. Kolmogorov, M. Reese et al. Development of orthogonal tight-binding models for Ti-C and Ti-N systems. Physical Review B, 84, 155120, (2011)
Y. Du, L. Ismer, J. Rogal et al. First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe. Physical Review B, 84, 144121, (2011)
M. Friák, T. Hickel, B. Grabowski et al. Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physical Journal Plus, 126, 101, (2011)
S. Brinckmann, R. Sivanesapillai, A. Hartmaier. On the formation of vacancies by edge dislocation dipole annihilation in fatigued copper. International Journal of Fatigue, 33, 1369-1375, (2011)
A. Dick, F. Körmann, T. Hickel et al. Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B, 84, 125101, (2011)
Y. Liu, L. Zhang, Y. Du et al. Atomic mobilities, zero-flux planes and flux reversals in fcc Cu–Fe–Ni alloys. International Journal of Materials Research, 35, 376-383, (2011)
Y. Du, T. J. Lenosky, R. G. Hennig et al. Energy landscape of silicon tetra-interstitials using an optimized classical potential. Physica Status Solidi B, 248, 2050–2055, (2011)
A. Monas. Funktionsweise und Einflüsse auf die mobile Ultrasonic Contact Impedance (UCI)-Härteprüfung. Prakt. Met. Sonderband, 43, 91-96, (2011)
J. Lian, N. Vajragupta, S. Münstermann et al. On application of a damage plasticity model to sheet metal forming of DP steel. Steel Research International Special Edition: 10th International Conference on Technology of Plasticity, Aachen, 901-906, (2011)
N. A. W. Holzwarth, N. D. Lepley, Y. Du. Computer modeling of lithium phosphate and thiophosphate electrolyte materials. Journal of Power Sources, 196, 6870-6876, (2011)
N. Moradi, F. Varnik, I. Steinbach. Contact angle dependence of the velocity of sliding cylindrical drop on flat substrates. Europhysics Letters, 95, 44003, (2011)
L. Bjerg, G. Madsen, B. Iversen. Enhanced thermoelectric properties in zinc antimonides. Chemistry of Materials, 23, 3907-3914, (2011)
J. von Pezold, L. Lymperakis, J. Neugebauer. Hydrogen-enhanced local plasticity at dilute bulk H concentrations: The role of H-H interactions and the formation of local hydrides. Acta Materialia, 59, 2969-2980, (2011)
H. Zheng, D. Wu, S. Xue et al. Martensitic transformation in rapidly solidified Heusler Ni₄₉Mn₃₉Sn₁₂ ribbons. Acta Materialia, 59, 5692-5699, (2011)
L. Ferrighi, G. Madsen, B. Hammer. Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces. Journal of Chemical Physics, 135, 084704, (2011)
I. Lopez-Galilea, S. Huth, S. Fries et al. Simulation of the external pressure influence on the micro-structural evolution of a single crystal Ni-based superalloy. Advanced Materials Research, 278, 247-252, (2011)
E. McEniry, G. Madsen, J. Drain et al. Tight-binding simulation of transition-metal alloys. Journal of Physics: Condensed Matter, 23, 276004, (2011)
D. Psiachos, T. Hammerschmidt, R. Drautz. Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials. Acta Materialia, 59, 4255-4263, (2011)
S. Cui, W. Zhang, L. Zhang et al. Assessment of atomic mobilities in fcc Cu-Ni-Zn alloys. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 35, 231-241, (2011)
B. Grabowski, T. Hickel, J. Neugebauer. Formation energies of point defects at finite temperatures. Physica Status Solidi B, 248, 1295–1308, (2011)
T. Hammerschmidt, G. Madsen, J. Rogal et al. From electrons to materials. Physica Status Solidi B - Basic Solid State Physics, 248, 2213, (2011)
D. Peter, F. Otto, T. Depka et al. High temperature test rig for inert atmosphere miniature specimen creep testing. Materialwissenschaft und Werkstofftechnik, 42, 493-499, (2011)
M. Lodes, A. Hartmaier, M. Göken et al. Influence of dislocation density on the pop-in behavior and indentation size effect in CaF(2) single crystals: Experiments and molecular dynamics simulations. Acta Materialia, 59, 4264-4273, (2011)
M. A. Lodes, A. Hartmaier, M. Göken et al. Influence of dislocation density on the pop-in behavior and indentation size effect in CaF2 single crystals: Experiments and molecular dynamics simulations. Acta Materialia, 59, 4264-4273, (2011)
N. Ahmed, A. Hartmaier. Mechanisms of grain boundary softening and strain-rate sensitivity in deformation of ultrafine-grained metals at high temperatures. Acta Materialia, 59, 4323-4334, (2011)
M. Gross, R. Adhikari, M. Cates et al. Modelling thermal fluctuations in non-ideal fluids with the lattice Boltzmann method. Philosophical Transactions of The Royal Society A, 13, 2274–2282, (2011)
N. Moradi, M. Gross, F. Varnik et al. Morphologies of small droplets on patterned hydrophobic substrates. Modelling and Simulation in Materials Science and Engineering, 19, 45005, (2011)
Y. Schneider, E. Soppa, C. Kohler et al. Numerical and experimental investigations of the global and local behaviour of an Al(6061)/Al2O3 metal matrix composite under low cycle fatigue. Procedia Engineering, 10, 1515–1520, (2011)
T. Krüger, F. Varnik, D. Raabe. Particle stress in suspensions of soft objects. Philosophical Transactions of The Royal Society A, 13, 2414-2421, (2011)
W. Gong, L. Zhang, H. Wei et al. Phase equilibria, diffusion growth and diffusivities in Ni-Al-Pt system using Pt/β-NiAl diffusion couples. Progress in Natural Science: Materials International, 21, 221-226, (2011)
I. Steinbach, O. Shchyglo. Phase-field modelling of microstructure evolution in solids: Perspectives and challenges. Current Opinion in Solid State and Materials Science, 15, 87-92, (2011)
N. Masquelier, H. Zapolsky, W. Lefebvre et al. Precipitation kinetics study of Al – Zr – X(Sc or Ti) alloys by phase-field simulations and atom-probe tomography. Solide State Phenomena, 172-174, 869-874, (2011)
T. Gebhardt, D. Music, M. Ekholm et al. The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys. Journal of Physics: Condensed Matter, 23, 246003, (2011)
B. Seiser, T. Hammerschmidt, A. Kolmogorov et al. Theory of structural trends within 4d and 5d transition metal topologically close-packed phases. Physical Review B, 83, 224116, (2011)
K. A. Fichthorn, Y. Tiwary, T. Hammerschmidt et al. Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties. Physical Review B, 83, 195328, (2011)
W. Song, U. Prahl, W. Bleck. Atomic analysis on bainitic reaction in high-carbon steel 100Cr6. 8^th International Symposium on Atomic Level Characterization for New Materials and Devices’11 (ALC’11), 84-86, (2011)
W. Song, U. Prahl, W. Bleck. Atomic scale observation on second phase precipitation in bainite reaction in high carbon steel 100Cr6. 26. Aachener Stahlkolloquium 2011, 29-35, (2011)
A. Abbasi, A. Dick, T. Hickel et al. First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys. Acta Materialia, 59, 3041-3048, (2011)
U. Preiss, S.P. Verevkin, T. Koslowski et al. Going full circle: Phase-transition thermodynamics of ionic liquids. Chemistry - A European Journal, 17, 6508-6517, (2011)
P. Kucharczyk, M. Sharaf, S. Münstermann. Influence of microstructure on fatigue crack growth in structural steel. 26. Aachener Stahlkolloquium 2011, (2011)
C.-W. Cho, U. Preiss, C. Jungnickel et al. Ionic Liquids: Predictions of physicochemical properties with experimental and/or DFT-calculated LFER parameters to understand molecular interactions in solution. The Journal of Physical Chemistry B, 115, 6040-6050, (2011)
P. Uhlmann, F. Varnik, P. Truman et al. Microfluidic emulsion separation-simultaneous separation and sensing by multilayer nanofilm structures. Journal of Physics: Condensed Matter, 23, 184123, (2011)
J. Lian, N. Vajragupta, S. Münstermann. Multiscale modeling of cold formability of DP steel using XFEM and the modified Mohr-Coulomb criterion. Proceeding, 26. Aachener Stahlkolloquium, Aachen, Germany, (2011)
W. Guo, I. Steinbach, C. Somsen et al. On the effect of superimposed external stresses on the nucleation and growth of Ni₄Ti₃ particles: A parametric phase field study. Acta Materialia, 59, 3287-3296, (2011)
G. Madsen, E. McEniry, R. Drautz. Optimized orthogonal tight-binding basis: Application to iron. Physical Review B, 83, 184119, (2011)
A. Udyansky, J. von Pezold, A. Dick et al. Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions. Physical Review B, 83, 184112, (2011)
F. Varnik, M. Gross, N. Moradi et al. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations. Journal of Physics: Condensed Matter, 23, 184112, (2011)
P. Müller-Buschbaum, D. Magerl, R. Hengstler et al. Structure and flow of droplets on solid surfaces. Journal of Physics: Condensed Matter, 23, 184111, (2011)
M. Palumbo, T. Abe, S. Fries et al. First-principles approach to phase stability for a ternary σ phase: Application to Cr-Ni-Re. Physical Review B, 83, 144109, (2011)
F. Otto, J. Frenzel, G. Eggeler. On the evolution of microstructure in oxygen-free high conductivity copper during thermo-mechanical processing using rotary swaging. International Journal of Materials Research, 102, 363-370, (2011)
L. Zhang, I. Steinbach, Y. Du. Phase-field simulation of diffusion couples in the Ni-Al system. International Journal of Materials Research, 102, 371-380, (2011)
W. Song, U. Prahl, W. Bleck et al. Phase-field simulations of baintic phase transformation in 100Cr6. TMS 2011 - 140th Annual Meeting and Exhibition, 417-425, (2011)
F. Körmann, A. Dick, T. Hickel et al. Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B, 83, 165114, (2011)
M. Gross, M. Cates, F. Varnik et al. Langevin theory of fluctuations in the discrete Boltzmann equation. Journal of Statistical Mechanics: Theory and Experiment, 03, 1742-5468, (2011)
J. Pfetzing-Micklich, S. Brinckmann, S.J. Dey et al. Micro-shear deformation of pure copper. Materialwissenschaft und Werkstofftechnik, 42, 219-223, (2011)
F. Otto, J. Frenzel, G. Eggeler. On the influence of small quantities of Bi and Sb on the evolution of microstructure during swaging and heat treatments in copper. Journal of Alloys and Compounds, 509, 4073-4080, (2011)
M. Prechtel, P. Leiva-Ronda, R. Janisch et al. Simulation of fracture in heterogeneous elastic materials with cohesive zone models. International Journal of Fracture, 168, 15-29, (2011)
O. Dezellus, R. Arroyave, S. Fries. Thermodynamic modelling of the Ag-Cu-Ti ternary system. International Journal of Materials Research, 03, 286-294, (2011)
W. Guo, R. Spatschek, I. Steinbach. An analytical study of the static state of multi-junctions in a multi-phase field model. Physica D, 240, 382-388, (2011)
C. Begau, A. Hartmaier, E.P. George et al. Atomistic processes of dislocation generation and plastic deformation during nanoindentation. Acta Materialia, 59, 934-942, (2011)
B. Eidel. Crystal plasticity finite-element analysis versus experimental results of pyramidal indentation into (001) fcc single crystal. Acta Materialia, 59, 1761-1771, (2011)
M. Friák, T. Hickel, F. Körmann et al. Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability. Steel Research International, 82, 86-100, (2011)
A. Bialon, T. Hammerschmidt, R. Drautz et al. Possible routes for synthesis of new boron-rich Fe-B and Fe_1-xCr_xB₄ compounds. Applied Physics Letters, 98, 081901-(1-3), (2011)
J. Zhao, Y. Du, L. Zhang et al. Thermodynamic assessment of the Sn-Sr system supported by first-principles calculations. Thermochimica Acta, 529, 74-79, (2011)
T. Böhme, T. Hammerschmidt, R. Drautz et al. Closing the gap between nano- and macroscale: Atomic interactions vs. macroscopic materials behavior. Thermodynamics - Kinetics of Dynamic Systems, 129-164, (2011)
P. Wang, J. Zhao, Y. Du et al. Experimental investigation and thermodynamic calcualtion of the Fe-Mg-Mn and Fe-Mg-Ni systems. International Journal of Materials Research, 102, 6-16, (2011)
S. Ayodele, F. Varnik, D. Raabe. Lattice Boltzmann study of pattern formation in reaction-diffusion systems. Physical Review E, 83, 14, (2011)
M. Pouya. Lattice-Boltzmann simulation of Gray-Scott model with inhomogeneous reaction rates: Towards applications in vegetation pattern formation. Master Thesis, Ruhr-University Bochum, (2011)
R. Schultz. Mesoscale-modelling of pine tree nanowires. Master Thesis, Ruhr-University Bochum, 1-92, (2011)
M. Gross, N. Moradi, G. Zikos et al. Shear stress in nonideal fluid lattice Boltzmann simulations. Physical Review E, 83, 17701, (2011)
E. Hristova, R. Janisch, R. Drautz et al. Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methods. Computational Materials Science, 50, 1088-1096, (2011)
X. Pang, Z.Q. Liu, S.Q. Wang et al. First-principles calculations of doped elements on electromigration of Bi. The Chinese Journal of Nonferrous Metals, 21, 875, (2011)
I. Steinbach, M. Plapp. Pearlite revisited. Continuum Mechanics and Thermodynamics, 1, 0935-1175, (2011)
B. Seiser, R. Drautz, D. Pettifor. TCP phase predictions in Ni-based superalloys: Structure maps revisited. Acta Materialia, 59, 749-763, (2011)
2010
N. Ahmed, A. Hartmaier. A two-dimensional dislocation dynamics model of the plastic deformation of polycrystalline metals. Journal of the Mechanics and Physics of Solids, 58, 2054-2064, (2010)
M. Palumbo, T. Abe, C. Kocer et al. Ab initio and thermodynamic study of the Cr-Re system. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 495-503, (2010)
P. Elsternová, M. Friák, H. Fabritius et al. Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia, 6, 4506-4512, (2010)
H. Ji, J. Frenzel, Z. Qi et al. An ultrafine nanoporous bimetallic Ag–Pd alloy with superior catalytic activity. CrystEngComm, 12, 4059-4062, (2010)
R. Nazarov, T. Hickel, J. Neugebauer. First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B, 82, 224104, (2010)
D. Peter, G. Viswanathan, A. Dlouhy et al. Analysis of local microstructure after shear creep deformation of a fine grained duplex γ-TiAl alloy. Acta Materialia, 58, 6431-6443, (2010)
S. Johnsen, M. Christensen, B. Thomsen et al. Barium dynamics in noble-metal clathrates. Phys. Rev. B, 82, 184303, (2010)
R. Darvishi Kamachali, J. Hua, I. Steinbach et al. Multiscale simulations on the grain growth process in nanostructured materials. International Journal of Materials Research, 11, 1332-1338, (2010)
A. N. Kolmogorov, S. Shah, E. R. Margine et al. New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search. Physical Review Letters, 105, 217003, (2010)
W. Lechner, J. Rogal, J. Juraszek et al. Nonlinear reaction coordinate analysis in the reweighted path ensemble. Journal of Chemical Physics, 133, 174110, (2010)
J. Rogal, W. Lechner, J. Juraszek et al. The reweighted path ensemble. Journal of Chemical Physics, 133, 174109, (2010)
M. Gross, R. Adhikari, M. Cates et al. Thermal fluctuations in the lattice Boltzmann method for nonideal fluids. Physical Review E, 82, 056714, (2010)
J. Crivello, M. Palumbo, T. Abe et al. Ab initio ternary σ -phase diagram: The Cr–Mo–Re system. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 487-494, (2010)
D. Mahajan, R. Estevez, S. Basu. Ageing and rejuvenation in glassy amorphous polymers. Journal of the Mechanics and Physics of Solids, 58, 1474-1488, (2010)
Z. Zhang, Y. Wang, J. Frenzel. Ancient technology/novel nanomaterials: casting titanium carbide nanowires. CrystEngComm, 12, 2835-2840, (2010)
J. Stausholm-Møller, H. H. Kristoffersen, B. Hinnemann et al. DFT+U study of defects in bulk rutile TiO₂. Journal of Chemical Physics, 133, 144708, (2010)
E. McEniry, Y. Wang, D. Dundas et al. Modelling non-adiabatic processes using correlated electron-ion dynamics. The European Physical Journal B, 77, 305-329, (2010)
F. Della Sala, E. Fabiano, S. Laricchia et al. The role of exact-exchange in the theoretical description of organic-metal interfaces. International Journal of Quantum Chemistry, 110, 2162 - 2172, (2010)
M. Baricco, M. Palumbo, E. Pinatel et al. Thermodynamic database for hydrogen storage materials. Advances in Science and Technology, 72, 213-218, (2010)
Y. Liu, J. Wang, Y. Du et al. Mobilities and diffusivities in fcc Fe-X (X = Ag, Au, Cu, Pd and Pt) alloys. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 253-262, (2010)
D. Mahajan, S. Basu. On the simulation of uniaxial, compressive behavior of amorphous, glassy polymers. International Journal of Applied Mechanics, 2, 515-541, (2010)
L. Zhang. Phase diagram, thermodynamics, diffusion and simulation of microstructure evolution of alloys in the Al-Cu-Fe-Mn-Ni system. Ph.D. Thesis, Central South University, Changsha, P.R. China, (2010)
T. Krüger, F. Varnik, D. Raabe. Second-order convergence of the deviatoric stress tensor in the standard Bhatnagar-Gross-Krook lattice Boltzmann method. Physical Review E, 82, 025701, (2010)
W. Counts, M. Friák, D. Raabe et al. Ab initio guided design of bcc ternary Mg-Li-X (X=Ca, Al, Si, Zn, Cu) alloys for ultra-lightweight applications. Advanced Engineering Materials, 12, 572-576, (2010)
M. Friák, J. Neugebauer. Ab initio study of the anomalous volume-composition dependence in Fe-Al alloys. Intermetallics, 18, 1316-1321, (2010)
M. Friák, J. Deges, R. Krein et al. Combined ab initio and experimental study of structural and elastic properties of Fe₃Al-based ternaries. Intermetallics, 18, 1310-1315, (2010)
J. Rogal, P. G. Bolhuis. On the efficiency of biased sampling of the multiple state path ensemble. Journal of Chemical Physics, 133, 034101, (2010)
D. Mahajan, B. Singh, S. Basu. Void nucleation and disentanglement in glassy amorphous polymers. Physical Review E, 82, 011803, (2010)
V. Paidar, Y.-S. Lin, M. Čák et al. Why is the slip direction in CuZn and FeAl different than in CoTi?. Intermetallics, 18, 1285-1287, (2010)
R. Spatschek, A. Karma. Amplitude equations for polycrystalline materials with interaction between composition and Stress. Physical Review B, 81, 214201, (2010)
S. Brookes, H.-J. Kühn, B. Skrotzki et al. Axial–torsional thermomechanical fatigue of a near-γ TiAl-alloy. Materials Science and Engineering: A, 527, 3829-3839, (2010)
J. Hua, A. Hartmaier. Determining Burgers vectors and geometrically necessary dislocation densities from atomistic data. Modelling and Simulation in Materials Science and Engineering, 18, 045007, (2010)
L. Zhang, Y. Du, I. Steinbach et al. Diffusivities of an Al-Fe-Ni melt and their effects on the microstructure during solidification. Acta Materialia, 58, 3664-3675, (2010)
M. F.-X. Wagner, S. R. Dey, H. Gugel et al. Effect of low-temperature precipitation on the transformation characteristics of Ni-rich NiTi shape memory alloys during thermal cycling. Intermetallics, 18, 1172-1179, (2010)
J. Enkovaara, C. Rostgaard, J. Mortensen et al. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. Journal of Physics: Condensed Matter, 22, 253202, (2010)
R. Zarnetta, R. Takahashi, M. L. Young et al. Identification of quaternary shape memory alloys with near-zero thermal hysteresis and unprecedented functional stability. Advanced Functional Materials, 20, 1917-1923, (2010)
D. Peter, M. Wagner, G. Eggeler. Microstructural characterization of lamellar features in TiAl by FIB imaging. Advanced Engineering Materials, 12, 447-452, (2010)
R. Spatschek, E. A. Brener, A. Karma. Phase field modeling of crack propagation. Philosophical Magazine, 91, 75-95, (2010)
G. Cacciamani, A. Dinsdale, M. Palumbo et al. The Fe-Ni system: thermodynamic modelling assisted by atomistic calculations. Intermetallics, 18, 1148-1162, (2010)
R. Janisch, N. Ahmed, A. Hartmaier. Ab initio tensile tests of Al bulk crystals and grain boundaries: universality of mechanical behaviour. Physical Review B, 81, 184108, (2010)
L. Ferrighi, G. Madsen, B. Hammer. Alkane dimers interaction: a semi-local MGGA functional study. Chemical Physics Letters, 492, 183-186, (2010)
Y. Du, N. A. W. Holzwarth. First-principles study of LiPON and related solid electrolytes. Physical Review B, 81, 184106, (2010)
J. Frenzel, E. George, A. Dlouhy et al. Influence of Ni on martensitic phase transformations in NiTi shape memory alloys. Acta Materialia, 58, 3444-3458, (2010)
D. Medvedev. Lattice Boltzmann model for simulation of the electric breakdown in liquids. Procedia Computer Science, 1, 811-818, (2010)
N. Wang, R. Spatschek, A. Karma. Multi-phase-field analysis of short-range forces between diffuse interfaces. Physical Review E, 81, 051601, (2010)
G. Cirmi, D. Brida, A. Gambetta et al. Observation and control of coherent torsional dynamics in a quinquethiophene molecule. Physical Chemistry Chemical Physics, 12, 7917-7923, (2010)
Y. Schneider, A. Bertram, T. Böhlke et al. Plastic deformation behaviour of Fe–Cu composites predicted by 3D finite element simulations. Computational Materials Science, 48, 456–465, (2010)
M. Gross, F. Varnik, D. Raabe et al. Small droplets on superhydrophobic substrates. Physical Review E, 81, 051606, (2010)
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M. Stiemer, A. Groß-Wöhrmann, S. Gladkov et al. Efficient and reliable finite element techniques for phase field models. International Journal of Materials Research, 101, 498-502, (2010)
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T. N. Todorov, D. Dundas, E. McEniry. Nonconservative generalized current-induced forces. Physical Review B, 81, 075416, (2010)
N. Moradi, F. Varnik, I. Steinbach. Roughness-gradient-induced spontaneous motion of droplets on hydrophobic surfaces: A lattice Boltzmann study. Europhysics Letters, 89, 26006, (2010)
Y. Liu, D. Liang, J. Zhang. Thermodynamic Descriptions for the Sn-Te and Pb-Sn-Te Systems . Journal of Electronic Materials, 29, 246-257, (2010)
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M. Fleck, C. Hüter, D. Pilipenko et al. Pattern formation during diffusion limited transformations in solids. Philosophical Magazine, 90, 265-286, (2010)
I. Steinbach, X. Song, A. Hartmaier. Phase-field model with plastic flow for grain-growth in nanocrystalline material. Philosophical Magazine, 90, 485-499, (2010)
B. Eidel, A. Hartmaier, P. Gumbsch. Application of atomistic simulations for the investigation of fracture processes. Multiscale modelling of plasticity and fracture by means of dislocation mechanics, CISM International Centre for Mechanical Sciences, Courses and Lectures, 522, 1-58, (2010)
J. Hua, A. Hartmaier. Development of a method to determine Burgers vectors from atomistic data. Journal of Physics: Conference Series, 240, 012010, (2010)
J. Enkovaara, C. Rostgaard, J. Mortensen et al. Electronic structure calculations with GPAW: A real-space implementation of the projector-augmented wave method. Psi-k Newsletter, 98, 29-76, (2010)
D. Peter. Mechanische und mikrostrukturelle Untersuchungen zum ein- und zweiachsigen Kriechverhalten hoch-niobhaltiger γ-TiAl-Legierungen.. Ph.D. Thesis, Ruhr-Universität Bochum, (2010)
W. Song, N. Francke, U. Prahl et al. Modeling of bainitic phase transformation in high carbon steel. International Conference of Advanced Steels, 2010, 115-124, (2010)
X. Zeng, A. Hartmaier. Modeling size effects on fracture toughness by dislocation dynamics. Acta Materialia, 58, 301-310, (2010)
N. Ahmed. Multiscale modeling of deformation of polycrystalline metals. Ph.D. Thesis, Ruhr-Universität Bochum, (2010)
A. Shaban, A. Ma, A. Hartmaier. Polycrystalline material deformation modeling with grain boundary sliding and damage accumulation. Proceedings of 18th European Conference on Fracture (ECF18), 250-257, (2010)
V. Paidar, M. Čák, M. Šob et al. Theoretical analysis of dislocation splittings in MoSi₂. Journal of Physics: Conference Series, 240, 012007, (2010)
B. Schmaling, A. Ma, A. Hartmaier. Transformation induced plasticity modelling based on micromechanical approaches. MMM 2010 Conference Proceedings, 532-535, (2010)
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2009
P. K. Galenko, S. Reutzel, D. M. Herlach et al. Dendritic solidification in undercooled Ni-Zr-Al melts: experiments and modeling. Acta Materialia, 57, 6166-6175, (2009)
A. Saeed-Akbari, J. Imlau, U. Prahl et al. Derivation and variation in composition-dependent stacking fault energy maps based on subregular solution model in high-manganese steels. Metallurgical and Materials Transactions A, 40A, 3076-3090, (2009)
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S. Ayodele, F. Varnik, D. Raabe. Transverse diffusive mixing of solutes in pressure driven microchannels: a Lattice Boltzmann study of the scaling laws. La Houille Blanche, International Water Journal, 6, 93 - 100, (2009)
T. Hammerschmidt, R. Drautz, D. G. Pettifor. Atomistic modelling of materials with bond-order potentials. International Journal of Materials Research, 100, 1479-1487, (2009)
B. Eidel. Coupling atomistic accuracy with continuum effectivity for predictive simulations in materials research - the Quasicontinuum method. International Journal of Materials Research, 100, 1503-1512, (2009)
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R. Janisch, C. Elsässer. Interstitial impurities at grain boundaries in metals: insight from atomistic calculations. International Journal of Materials Research, 100, 1488-1493, (2009)
F. Varnik, K. Binder. Multiscale modelling of polymers at interfaces. International Journal of Materials Research, 100, 1494-1502, (2009)
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E. Torres, A. T. Blumenau, P. U. Biedermann. The role of gold adatoms in self-assembled monolayers of thiol on Au(111). International Journal of Quantum Chemistry, 109, 3466 - 3472, (2009)
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R. Spatschek, C. Gugenberger, E. A. Brener. Effective elastic moduli in solids with high density of cracks. Physical Review B, 80, 144106, 1-8, (2009)
A. Brener, G. Boussinot, C. Hüter et al. Pattern formation during diffusional transformations in the presence of triple junctions and elastic effects. Journal of Physics - Condensed Matter, 21, 464106, 1-10, (2009)
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I. Steinbach. Phase-field models in materials science; a tutorial review. Modelling and Simulation in Materials Science and Engineering, 17, 073001-31, (2009)
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G. Ziegenhain, A. Hartmaier, H. M. Urbassek. Pair vs many-body potentials: influence on elastic and plastic behavior in nanoindentation of fcc metals. Journal of the Mechanics and Physics of Solids , 57, 1514–1526 , (2009)
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L. Ferrighi, B. Hammer, G. Madsen. 2D-3D transition for cationic and anionic gold clusters: A kinetic energy density functional study. Journal of the American Chemical Society, 131, 10605-10609, (2009)
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P. Kratzer, T. Hammerschmidt. Atomic processes in molecular beam epitaxy on strained InAs(137): a density-functional theory study. Physical Review B, 80, 035324, (2009)
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V. Uthaisangsuk, U. Prahl, W. Bleck. Failure modeling of multiphase steels using representative volume elements based on real microstructures. Procedia Engineering, 1, 171-176, (2009)
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D. Peter, G. Viswanathan, M. Wagner et al. Grain-boundary sliding in a TiAl alloy with fine-grained duplex microstructure during 750 degrees C creep. Materials Science and Engineering A -Structural Materials Properties Microstructure and Processing, 510-11, 359-363, (2009)
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P. Armstrong, C. Knieke, M. Mackovic et al. Microstructural evolution during deformation of tin dioxide nanoparticles in a comminution process. Acta Materialia, 57, 3060–3071, (2009)
V. Uthaisangsuk, U. Prahl, W. Bleck. Characterisation of formability behaviour of multiphase steels by micromechanical modelling. International Journal of Fracture, 157, 55-69, (2009)
Y. Chen, T. Hammerschmidt, D. G. Pettifor et al. Influence of vibrational entropy on structural stability of Nb-Si and Mo-Si systems at elevated temperatures. Acta Materialia, 57, 2657-2664 , (2009)
F. Körmann, A. Dick, T. Hickel et al. Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations. Physical Review B, 79, 184406-184411, (2009)
V. Uthaisangsuk, U. Prahl, W. Bleck. Stretch-flangeability characterisation of multiphase steel using a microstructure based failure modelling. Computational Materials Science, 45, 617-623, (2009)
G. J. Schmitz, U. Prahl. Toward a virtual platform for materials processing. JOM - Journal of the Minerals, Metals and Materials Society, 61, 19-23, (2009)
M. Apel, S. Benke, I. Steinbach. Virtual dilatometer curves and effective Young’s modulus of a 3D multiphase structure calculated by the phase-field method. Computational Materials Science, 45, 589-592 , (2009)
A. Böhner, R. Janisch, A. Hartmaier. Ab initio investigation of diamond coatings on steel . Scripta Materialia, 60, 504-507, (2009)
B. Grabowski, L. Ismer, T. Hickel et al. Ab initio up to the melting point: anharmonicity and vacancies in aluminium. Physical Review B, 79, 134106, 1-16, (2009)
J. Imlau, W. Bleck, S. Zaefferer. Comparison of damage development depending on the local microstructure in low alloyed Al-TRIP-Steels, IF steel and a DP steel. International Journal of Materials Research, 100, 584-593, (2009)
H. Zheng, J. Pfetzing-Micklich, J. Frenzel et al. Nanoindentation of Ti₅₀Ni₄₈Fe₂ and Ti₅₀Ni₄₀Cu₁₀ shape memory alloys. International Journal of Materials Research, 100, 594-602, (2009)
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S. S. Khan, N. Hort, J. Eiken et al. Numerical determination of heat distribution and castability simulations of as cast Mg-Al alloys. Advanced Engineering Materials, 11, 162-168, (2009)
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C. Colinet, J. C. Tedenac, S. Fries. Structural stability of intermetallic phases in the Sn Ti system. Calphad - Experimental and Computational investigation of intermetallic systems: A Special Issue Dedicated to Prof. Riccardo Ferro, 33, 250-259, (2009)
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E. Torres, A. T. Blumenau, P. U. Biedermann. Mechanism for phase transitions and vacancy island formation in alkylthiol/Au(111)self-assembled monolayers based on adatom and vacancy-induced reconstructions. Physical Review B, 79, 075440, 1-6, (2009)
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J. Pfetzing-Micklich, M. F.-X. Wagner, J. Frenzel et al. Thermomechanical constraints on pseudoelasticity during nanoindentation of binary and ternary NiTi(Fe) alloys. TMS, 639-644, (2009)
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T. Hammerschmidt, R. Drautz. Bond-order potentials for bridging the electronic to atomistic modelling hierarchies. Multiscale Simulation Methods in Molecular Science, 229-246, (2009)
X. Guo, W. Bleck, J. Post et al. Delayed cracking in meta-stable austenitic stainless steels and its prediction by FEM simulation. Stainless Steel World Conference & Exhibition, Maastricht, (2009)
W. Bleck, K. Imlau, K. Phiu-On. Gefüge und mechanische Eigenschaften von kalt umformbaren Stählen mit TWIP/TRIP-Effekt. 9. Tagung Gefüge und Bruch, Leoben, 125-138, (2009)
J. Rudnizki, B. Zeislmair, U. Prahl et al. Gefügesimulation beim Hochtemperatur-Einsatzhärten. HTM - Journal of Heat Treatment and Materials, 64, 176-185, (2009)
D. Gosslar, R. Günther, C. Hartig et al. Grain refinement of γ-TiAl alloys by inoculation. Material Research Society Symposium Proceedings, 1128, 1128-U03-02, (2009)
M. Urban, C. Keul, W. Bleck et al. High-strength ductile bainitic steel for high-stressed forged structural parts. Proceedings of the 5^th JSTP International Seminar on Precision Forging, Kyoto, 163-166, (2009)
W. Bleck. High-strength steels for car bodies. Proceedings of the 2009 International Symposium on Automobile Steel, Dalian, China., 27-32, (2009)
C. Kords. Leistungssteigerung beim trochoiden Fräsen durch Optimierung der mikroskopischen und makroskopischen Eingriffsbedingungen. Master Thesis, RWTH Aachen, (2009)
V. Uthaisangsuk, U. Prahl, W. Bleck. Microstructure based failure analysis of multiphase steels using damage mechanics modeling. TMS 2009, 138^th Annual Meeting & Exhibition, Supplemental Proceedings, Materials Characterization, Computation and Modeling, 2, 335-343, (2009)
M. Fischer, F. Gerdemann, W. Bleck. Object based quantitative analysis of complex multiphase microstructures in steel. EPD Congress 2009, TMS 2009, San Francisco (CA), 101-109, (2009)
W. Bleck. Quantum mechanics guided design of new Fe based materials. Proceedings of the Workshop on High Mn Steels, Pohang, 1, 1-39, (2009)
J. von Appen, W. Bleck, S. Brühl et al. SFB 761 - Stahl ab initio: Quantenmechanisch geführtes Design neuer Eisenbasiswerkstoffe. Jahresmagazin Ingenieurwissenschaften, 132-134, (2009)
W. A. Counts, M. Friák, D. Raabe et al. Using ab initio calculations in designing bcc Mg–Li alloys for ultra-lightweight applications. Acta Materialia, 57 , 69-76, (2009)
2008
W.A. Counts, M. Friák, C.C. Battaile et al. A comparison of polycrystalline elastic properties computed by analytic homogenization schemes and FEM. Physica Status Solidi b, 245, 2630 - 2635, (2008)
D. Lencer, M. Salinga, B. Grabowski et al. A map for phase-change materials. Nature Materials, 7, 972-978, (2008)
T. Qin, R. Drautz, D. G. Pettifor. Binding-energy relations and equations of state for the 4d and 5d transition metals. Physical Review B, 78, 214108,1-12, (2008)
F. Otto, J. Frenzel, G. Eggeler. Strukturbildungsprozesse bei der thermomechanischen Behandlung von Kupfer durch Rundkneten. Metall, 62, 612, (2008)
Y. Schneider, A. Bertram, T. Böhlke et al. Plastic deformation behaviour of Fe-Cu composites modelled by real morphologies. MicroMacro-Interactions, 63-76, (2008)
K. Higashida, M. Tanaka, A. Hartmaier et al. Analyzing crack-tip dislocations and their shielding effect on fracture toughness. Materials Science and Engineering, A 483, 13-18, (2008)
T. Qin, R. Drautz, D. G. Pettifor. Equation of state for transition metals. Physical Review B, 77, 220103,1-4, (2008)
D. Peter, J. Pfetzing, M. Wagner et al. Quantitative Characterisation and Microstructural Anisotropy of a Hot-Extruded TiAl Alloy. Praktische Metallographie, 45, 210-224, (2008)
S.P. Brookes, H.J. Kühn, B. Skotzki et al. Axial-torsional thermo-mechanical fatigue of Ti-45Al-5Nb-0.2B-0.2C. Proceedings of the Structural Aluminides for Elevated Temperatures Symposium, 103-109, (2008)
M. Apel, I. Steinbach. Dendritic solidification in the diffuse regime and under the influence of buoyancy-driven melt convection. Phase Transformations in Multicomponent Melts, 373-385, (2008)
J. Imlau, W. Bleck, S. Zaefferer et al. Development of a simulation approach to microstructure evolution during solidification and homogenization using the phase-field method. Superalloys, 951-960, (2008)
I. Steinbach. Effect of interface anisotropy on spacing selection in constrained dendrite growth. Acta Materialia, 56, 4965-4971, (2008)
D. Rupp, X. Zeng, S.M. Weygand et al. Loading rate dependence of the fracture toughness of polycrystalline tungsten in the brittle and semi-brittle regime: experiments and modelling. Proceedings of 17^th European Conference on Fracture (ECF17), 667, (2008)
D. Peter, M. Wagner, G. Eggeler. Mikrostruktur und Kriechen einer stranggepressten TiAl-Legierung. Praktische Metallographie, 40, 317-322, (2008)
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F. Gerdemann, C. Keul, W. Bleck. Bainitumwandlung in Stählen mit mittlerem Kohlenstoffgehalt. Simulation von Umformprozessen, MEFORM, 50-64, (2008)
F. Gerdemann, M. Fische, C. Keul et al. Charakterisierung von bainitischen Stählen. Werkstofftechnik, Tagungsband zum 23. Aachener Stahlkolloquium “Stahl – ein exzellenter Werkstoff", 185-195, (2008)
J. Imlau, W. Bleck, S. Zaefferer. Crack development in dependence of the local microstructure in Al-Trip steels. New developments on metallurgy and applications of high strength steels, (2008)
M. Tanaka, Y. Hoshino, A. Hartmaier et al. Crack tip dislocations and its shielding effect. Materials Science Forum, 561-565, 1833-1836, (2008)
T. Hickel, M. Uijttewaal, B. Grabowski et al. Determination of symmetry reduced structures by a soft-phonon analysis in Ni₂MnGa. Materials Research Society Symposium Proceedings, 1050, 1050-BB03-02, (2008)
T. Hickel, M. Uijttewaal, B. Grabowski et al. Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys. Journal of Physics: Condensed Matter, 20, 064219, (2008)
Ch. A. Gandin, I. Steinbach. Direct modeling of structure formation. ASM Handbook, 15, 435-444, (2008)
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L. Ismer, J. Ireta, J. Neugebauer. First-principles free-energy analysis of helix stability: The origin of the low entropy in π helices. Journal of Physical Chemistry B, 112 , 4109-4112, (2008)
N. C. Broedling, A. Hartmaier, H. Gao. Fracture toughness of layered structures: Embrittlement due to confinement of plasticity . Engineering Fracture Mechanics, 75, 3743-3754 , (2008)
F. Körmann, A. Dick, B. Grabowski et al. Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic and magnetic contributions. Physical Review B, 78, 033102,1-4, (2008)
F. Körmann, A. Dick, B. Grabowski et al. Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B, 78, 033102, (2008)
W. Bleck, F. Gerdemann. Improved mechanical properties by control of bainite transformation. Thermo-Mechanical Simulation and Processing of Steels, 2nd International Conference SimPro, 12-23, (2008)
V. Uthaisangsuk, U. Prahl, W. Bleck. Micromechanical modelling of damage behaviour of multiphase steels. Computational Materials Science , 43, 27-35, (2008)
I. Steinbach. Microstructure evolution and phase transitions in metals simulated by the multi-phase-field method. La Revue de Métallurgie, 105, 637-640, (2008)
W. Bleck, W. Dahl, S. Münstermann. Modellierung von Schädigung und Versagen bei der Kaltumformung von Feinblech. Umformtechnik im Spannungsfeld zwischen Plastomechanik und Werkstofftechnik, 53-69, (2008)
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M. Fischer, F. Gerdemann, W. Bleck et al. Objektbasierte quantitative Analyse von komplexen Mikrostrukturen in Stählen. Fortschritte in der Metallographie, Vortragstexte der 42. Metallographie-Tagung, 243-248, (2008)
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