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2025
S. Starikov. Dislocation mobility function as a key to understanding plasticity of refractory metals and alloys. Computational Materials Science, 246, 113411, (2025)
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)
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)
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)
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. 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)
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)
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)
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)
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)
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. 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)
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)
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)
A. Sangsefidi, S. Dibajian, J. Kadkhodapour et al. An Abaqus plugin for evaluation of the Auxetic structure performance. Engineering with Computers, 38, 1681–1704, (2022)
J. Schmidt, A. Biswas, N. Vajragupta et al. Data-oriented description of texture-dependent anisotropic material behavior. Modelling and Simulation in Materials Science and Engineering, 30, 065001, (2022)
R. Khachaturyan, A. Dimou, A. Grünebohm. Domain wall acceleration by ultrafast field application: an ab initio‐based molecular dynamics study. Physica status solidi (RRL) – Rapid Research Letters, 16, 2200038, (2022)
M. Bruns, F. Varnik. Enhanced dynamics in deep thermal cycling of a model glass. The Journal of Chemical Physics, 156, 234501, (2022)
V. Stieve, M. Blaszczyk, K. Hackl. Inverse modeling of cancellous bone using artificial neural networks. ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik, 102, 202100541, (2022)
J.-H. Kang, J. Park, K. Song et al. Microstructure analyses and phase-field simulation of partially divorced eutectic solidification in hypoeutectic Mg-Al alloys. Journal of Magnesium and Alloys, 10, 1672-1679, (2022)
C.-H. Xia, J. Kundin, I. Steinbach et al. Model for non-equilibrium vacancy diffusion applied to study the Kirkendall effect in high-entropy alloys. Acta Materialia, 232, 117966, (2022)
M. Joulaian. Pyiron workflow for first-principles field evaporation calculations with applications to bcc metals. Master Thesis, Ruhr-Universität Bochum, (2022)
H. Kulik, T. Hammerschmidt, J. Schmidt et al. Roadmap on machine learning in electronic structure. Electronic Structure, 4, 023004, (2022)
N. Athanasopoulos. Atomistically-informed crystal plasticity simulations of hydrogen embrittlement in ferrite. Master Thesis, Ruhr-Universität Bochum, (2022)
M. Ramaswamy Guru Prasad, A. Biswas, N. Vajragupta et al. Identification of texture characteristics for improved creep behavior of a L-PBF fabricated IN738 alloy through micromechanical simulations. Modelling and Simulation in Materials Science and Engineering, 30, 055007, (2022)
A. Kunzmann, J. Frenzel, U. Wolff et al. The role of electrons during the martensitic phase transformation in NiTi-based shape memory alloys. Materials Today Physics, 24, 100671, (2022)
S. Starikov, D. Smirnova, T. Pradhan et al. Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system. Physical Review Materials, 6, 043604, (2022)
A. Obaied. Developing state of the art materials informatics methods for Calphad modeling of multicomponent materials. PhD Thesis, Ruhr-Universität Bochum, (2022)
F. Valiente Dies. Development of a machine learning model to reconstruct 3D microstructures from 2D cuts. Master Thesis, Ruhr-Universität Bochum, (2022)
M. Stricker, M. Ziemann, M. Walter et al. Dislocation structure analysis in the strain gradient of torsion loading: a comparison between modelling and experiment. Modelling and Simulation in Materials Science and Engineering, 30, 035007, (2022)
C. Wagner, A. Ferrari, J. Schreuer et al. Effects of Cr/Ni ratio on physical properties of Cr-Mn-Fe-Co-Ni high-entropy alloys. Acta Materialia, 227, 117693, (2022)
C. Anabaraonye. Ferroelectric composites: The impact of morphology on phase stability. Master Thesis, Ruhr-Universität, (2022)
H. Wang, K. Uhlmann, V. Vedula et al. Fluid-structure interaction simulation of tissue degradation and its effects on intra-aneurysm hemodynamics. Biomechanics and Modeling in Mechanobiology, 21, 671–683, (2022)
Y. Schneider, D. Rapp, Y. Yang et al. Many-scale investigations of deformation behavior of polycrystalline composites: II—micro-macro simultaneous FE and discrete dislocation dynamics simulation. Materials, 15, 2852, (2022)
R. Shoghi, A. Hartmaier. Optimal data-generation strategy for machine learning yield functions in anisotropic plasticity. Frontiers in Materials, 9, 879614154, (2022)
A. Neogi, R. Janisch. Unravelling the lamellar size-dependent fracture behavior of fully lamellar intermetallic γ -TiAl. Acta Materialia, 227, 117698, (2022)
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2021
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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)
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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)
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R. Drautz. From electrons to interatomic potentials for materials simulations. Topology, Entanglement, and Strong Correlations Modeling and Simulation, 10, Chapter 3, (2020)
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C. Bonnekoh, J. Reiser, A. Hartmaier et al. The brittle-to-ductile transition in cold-rolled tungsten sheets: the rate-limiting mechanism of plasticity controlling the BDT in ultrafine-grained tungsten. Journal of Materials Science, 55, 12314–12337, (2020)
A. Biswas. Ab initio simulations of (Ba, Sr)TiO3 solid solutions. Master Thesis, Ruhr-Universität Bochum, (2020)
D. Ivanova. Atomistic modelling of the interface between fcc and σ phases. Master Thesis, Ruhr-Universität Bochum, (2020)
S. Amariamir. Combining active and transfer learning for data-guided search of new materials. Master Thesis, Ruhr-Universität Bochum, (2020)
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A. Saxena. Machine learning the formation of defect phases in aluminium alloys. Master Thesis, Ruhr-Universität Bochum, (2020)
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U. Rehman. The effect of Vanadium on the microstructure and mechanical properties of micro-alloyed steel. Master Thesis, Ruhr-Universität Bochum, (2020)
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M. Ahmed. Machine learning based prediction and optimization of mechanical properties in industrial manufacturing of steel. Master Thesis, Ruhr-Univesität Bochum, (2020)
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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)
J. Görler, S. Brinckmann, O. Shchyglo et al. Gamma-channel stabilization mechanism in Ni-base superalloys. Philosophical Magazine Letters, 95, 519-525, (2015)
D. Novokshanov, B. Döbereiner, M. Sharaf et al. A new model for upper shelf impact toughness assessment with a computationally efficient parameter identification algorithm. Engineering Fracture Mechanics, 148, 281-303, (2015)
D. C. Ma, B. Grabowski, F. Körmann et al. Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one. Acta Materialia, 100, 90-97, (2015)
E. Borukhovich. Consistent coupling of geometrically non-linear finite deformation with alloy chemistry and diffusion within the phase-field framework. PhD Thesis, Ruhr-Universität Bochum, (2015)
C. P. Race, R. Hadian, J. von Pezold et al. Mechanisms and kinetics of the migration of grain boundaries containing extended defects. Physical Review B, 92, 174115, (2015)
D. Yan. Micromechanically guided design of graded ultra-fine-grained dual-phase steel. PhD Thesis, Ruhr-Universität Bochum, (2015)
A. Monas, P. Bloembergen, W. Dong et al. Simulations of the eutectic transformations in the platinum–carbon system. International Journal of Thermophysics, 36, 3366-3383, (2015)
X. Zhang. Structural transformations in Fe-C alloys: From atomistic simulations to a microscopic understanding. PhD Thesis, Ruhr-Universität Bochum, (2015)
D. Ma, M. Friák, J. von Pezold et al. Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stress. Acta Materialia, 98, 367-376, (2015)
S. Kenmoe. Ab initio study of the low-index non-polar zinc oxide surfaces in contact with water: From single molecules to multilayers. PhD Thesis, Ruhr-Universität Bochum, (2015)
M. Kanani. Correlation of deformation mechanisms and atomistic structure of interfaces in lamellar TiAl alloys. PhD Thesis, Ruhr-Universität Bochum, (2015)
W. S. Ko, B. Grabowski, J. Neugebauer. Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition. Physical Review B, 92, 134107, (2015)
M. Boeff, F. Gutknecht, P. Engels et al. Formulation of nonlocal damage models based on spectral methods for application to complex microstructures. Engineering Fracture Mechanics, 147, 373-387, (2015)
K. Bhogireddy, C. Hüter, J. Neugebauer et al. From wetting to melting along grain boundaries using phase field and sharp interface methods. Computational Materials Science, 108, 293-300, (2015)
M. Naderi, M. Peterlechner, E. Schafler et al. Kinetic, volumetric and structural effects induced by liquid Ga penetration into ultrafine grained Al. Acta Materialia, 99, 196-205, (2015)
E. Borukhovich, P. Engels, J. Mosler et al. Large deformation framework for phase-field simulations at the mesoscale. Computational Materials Science, 108, 367-373, (2015)
T. Wang, C. Begau, G. Sutmann et al. Large scale molecular dynamics simulation of microstructure formation during thermal spraying of pure copper. Surface and Coatings Technology, 280, 72-80, (2015)
B. Dongre. The effect of a vacancy on the thermal conductivity of Stillinger-Weber silicon. Master Thesis, Ruhr-Universität Bochum, (2015)
A. Gießmann. The influence of stress enhanced diffusion on the growth of pearlite in eutectoid plain carbon steel. PhD Thesis, Ruhr-Universität Bochum, (2015)
R. Drautz, T. Hammerschmidt, M. Čák et al. Bond-order potentials: Derivation and parameterization for refractory elements. Modelling and Simulation in Materials Science and Engineering, 23, 074004, (2015)
P. Vasconcelos, A. Gießmann, J. Dias-de-Oliveira et al. Heat treatment analysis of multiphase steels through the use of a coupled phase field and finite element model methodology. Computational Materials Science, 107, 139-150, (2015)
L.-F. Huang, B. Grabowski, E. McEniry et al. Importance of coordination number and bond length in titanium revealed by electronic structure investigations. Physica Status Solidi B, 252, 1907-1924, (2015)
M. Golam. Investigation of hydrogen trapping in model alloys with and without internal oxide precipitates. Master Thesis, Ruhr-Universität Bochum, (2015)
H. Shabbir. Multi scale simulations: Interaction between γ' precipitate and interfacial dislocation in nickel base superalloys. Master Thesis, Ruhr-Universität Bochum, (2015)
S. Gao, M. Rajendran, M. Fivel et al. Primary combination of phase-field and discrete dislocation dynamics methods for investigating athermal plastic deformation in various realistic Ni-base single crystal superalloy microstructures. Modelling and Simulation in Materials Science and Engineering, 23, 075003, (2015)
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2014
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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)
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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)
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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)
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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)
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D. Mahajan, S. Basu. On the simulation of uniaxial, compressive behavior of amorphous, glassy polymers. International Journal of Applied Mechanics, 2, 515-541, (2010)
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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)
G. Madsen, L. Ferrighi, B. Hammer. Treatment of layered structures using a semilocal meta-GGA density functional. Journal of Physical Chemistry Letters, 1, 515-519, (2010)
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)
Y. Liu, L. Zhang, Y. Du et al. Ferromagnetic ordering and mobility end-members for impurity diffusion in bcc Fe. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 33, 732-736, (2009)
A. Aghajani, F. Richter, C. Somsen et al. On the formation and growth of Mo-rich Laves phase particles during long-term creep of a 12% chromium tempered martensite ferritic steel. Scripta Materialia, 61, 1068-1071, (2009)
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)
C. Grossmann, J. Frenzel, V. Sampath et al. Elementary transformation and deformation processes and the cyclic stability of NiTi and NiTiCu shape memory spring actuators. Metallurgical and Materials Transactions A, 40, 2530-2544, (2009)
M. Gross, F. Varnik, D. Raabe. Fall and rise of small droplets on rough hydrophobic substrates. Europhysics Letters, 88, 26002, 1-6, (2009)
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)
N. Warnken, D. Ma, A. Drevermann et al. Phase-field modelling of as-cast microstructure evolution in nickel-based superalloys. Acta Materialia, 57, 5862-5875, (2009)
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)
Y. Liu, D. Liang, L. Zhang. Thermodynamic Descriptions for the Sn-Te and Pb-Sn-Te Systems. Journal of Electronic Materials, 39, 246-257, (2009)
L. Lymperakis, M. Friák, J. Neugebauer. Atomistic calculations on interfaces: bridging the length and time scales. The European Physics Journal - Special Topics, 177, 41-57, (2009)
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)
I. Steinbach. Pattern formation in constrained dendritic growth with solutal buoyancy. Acta Materialia, 57, 2640-2645, (2009)
I. Steinbach. Phase-field models in materials science; a tutorial review. Modelling and Simulation in Materials Science and Engineering, 17, 073001-31, (2009)
P. Suwanpinij, J. Rudnizki, U. Prahl et al. Investigation of the effect of deformation on gamma to alpha phase transformation kinetics in hot-rolled dual phase steel by phase field approach. Steel Research International, 80, 606-622, (2009)
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)
H. Meier, C. Haberland, J. Frenzel et al. Selective Laser Melting of NiTi shape memory components. Innovative Developments in Design and Manufacturing: Advanced Research in Virtual and Rapid Prototyping, 233-238, (2009)
A. Dick, T. Hickel, J. Neugebauer. The effect of disorder on the concentration-dependence of stacking fault energies in Fe_1-xMn_x - A first principles study. Steel Research International, 80, 603 - 608, (2009)
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)
S. Fries, B. Boettger, J. Eiken et al. Upgrading CALPHAD to microstructure simulation: the phase-field method. International Journal of Materials Research, 100, 128-134, (2009)
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)
S. G. Ayodele, F. Varnik, D. Raabe. Effect of aspect ratio on transverse diffusive broadening: A lattice Boltzmann study. Physical Review E, 80, 016304, 1-9, (2009)
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)
R. Garg, A. Hüe, V. Haxha et al. Tunability of the piezoelectric fields in strained III-V semiconductors. Applied Physics Letters, 95, 041912,1-3, (2009)
B. Sundman, I. Ohnuma, N. Dupin et al. An assessment of the entire Al-Fe system including DO₃ ordering. Acta Materialia, 57, 2896-2908, (2009)
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)
A. Udyansky, J. von Pezold, V. N. Bugaev et al. Interplay between long-range elastic and short-range chemical interactions on Fe-C martensite formation. Physical Review B, 79, 224112, 1-5, (2009)
D. Peter, J. Pfetzing, M.F.-X. Wagner et al. Microstructural anisotropy, uniaxial and biaxial creep behavior of Ti-45Al-5Nb-0.2B-0.2C. Materials Science and Engineering: A, 510-11, 368-372, (2009)
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)
T. Krüger, F. Varnik, D. Raabe. Shear stress in lattice Boltzmann simulations. Physical Review E, 79, 046704, 1-14, (2009)
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)
R. Garg, V. Haxha, M. A. Migliorato et al. Strain dependence of piezoelectric coefficients for pseudomorphically grown semiconductors. Microelectronics Journal, 40, 601-603, (2009)
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)
M. Apel, B. Böttger, J. Rudnizki et al. Grain growth simulations including particle pinning using the multiphase-field concept. ISIJ International, 49, 1024-1029, (2009)
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)
S.P. Brookes, H.J. Kühn, B. Skotzki et al. Multi-axial thermo-mechanical fatigue of a near-gamma TiAl-alloy. Advanced Materials Research, 59, 283-287, (2009)
T. Hickel, A. Dick, B. Grabowski et al. Steel design from fully parameter-free ab initio computer simulations. Steel Research International, 80, 4-8, (2009)
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)
M. A. Uijttewaal, T. Hickel, J. Neugebauer et al. Understanding the phase transitions of the Ni₂MnGa magnetic shape memory system from first principles. Physical Review Letters, 102, 035702, 1-4, (2009)
B. Eidel, A. Stukowski. A variational formulation of the quasicontinuum method based on energy sampling in clusters. Journal of the Mechanics and Physics of Solids, 57, 87-108, (2009)
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)
D. Ma, M. Friák, J. Neugebauer et al. Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods. Physica Status Solidi b, 245, 2642 - 2648, (2008)
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)
M. Friák, W.A. Counts, D. Raabe et al. Error propagation in multiscale approaches to the elasticity of polycrystals. Physica Status Solidi (b), 245, 2636 - 2641, (2008)
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)
T. Hammerschmidt, B. Seiser, R. Drautz et al. Modelling topologically close-packed phases in superalloys: Valence-dependent bond-order potentials based on ab-initio calculations. Superalloys, 847-853, (2008)
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)
B. Boettger, M. Apel, J. Eiken et al. Phase-field simulation of solidification and solid-state transformations in multicomponent steels. Steel Research International, 79, 608-616, (2008)
N. C. Broedling, A. Hartmaier, M. J. Buehler et al. The strength limit in a bio-inspired metallic nanocomposite. Journal of the Mechanics and Physics of Solids, 56, 1086-1104 , (2008)

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