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2024
A. Riyahi khorasgani, I. Steinbach, B. Camin et al. A phase-field study to explore the nature of the morphological instability of Kirkendall voids in complex alloys. Scientific Reports, 14, 30489, (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)
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)
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)
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)
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)
O. Shchyglo, M. Ali, H. Salama. Efficient finite strain elasticity solver for phase-field simulations. npj Computational Materials, 10, 52, (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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
V. Nanayakkara. Numerical simulation of laser powder bed fusion additive manufacturing process of multicomponent Ni-based super alloys. Master Thesis, Ruhr-Universität 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
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)
A. Lagogianni, F. Varnik. Temperature rise inside shear bands in a simple model glass. International Journal of Molecular Sciences, 23, 12159, (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)
M. Bruns, F. Varnik. Enhanced dynamics in deep thermal cycling of a model glass. The Journal of Chemical Physics, 156, 234501, (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)
A. Obaied. Developing state of the art materials informatics methods for Calphad modeling of multicomponent materials. PhD Thesis, Ruhr-Universität Bochum, (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)
H. Wang. Computational study of hemodynamic changes associated with morphology, deformability and degradation of blood vessels. PhD Thesis, Ruhr-Universität Bochum, Max-Planck-Institut für Eisenforschung, (2022)
U. Nwachukwu, A. Obaied, O. Horst et al. Microstructure property classiﬁcation of Nickel-based Superalloys using Deep Learning. Modelling and Simulation in Materials Science and Engineering, 30, 025009, (2022)
A. Grünebohm, M. Marathe, R. Khachaturyan et al. Interplay of domain structure and phase transitions: theory, experiment and functionality. Journal of Physics: Condensed Matter, 34, 073002, (2022)
M. Bruns, F. Varnik. Rejuvenation in deep thermal cycling of a generic model glass: a study of per-particle energy distribution. Materials, 15, 829, (2022)
2021
H. Schaar, I. Steinbach, M. Tegeler. Numerical study of epitaxial growth after partial remelting during selective electron beam melting in the context of Ni–Al. Metals, 11, 2012, (2021)
H. Wang, D. Balzani, V. Vedula et al. On the potential self-amplification of aneurysms due to tissue degradation and blood flow revealed from FSI simulations. Frontiers in Physiology, 12, 785780, (2021)
A. Obaied, F. Tang, I. Roslyakova et al. ‘‘2 1/2th’’ generation Calphad databases: Extrapolating heat capacities of elements and compounds to 0K. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 75, 102352, (2021)
H. Wang, T. Krüger, F. Varnik. Geometry and flow properties affect the phase shift between pressure and shear stress waves in blood vessels. Fluids, 6, 378, (2021)
N. Volz, F. Xue, A. Bezold et al. Design of a Co–Al–W–Ta alloy series with varying γ′ volume fraction and their thermophysical properties. Metallurgical and Materials Transactions A, 52, 3931–3944, (2021)
D. Gunasegaram, I. Steinbach. Modelling of microstructure formation in metal additive manufacturing: recent progress, research gaps and perspectives. Metals, 11, 1425, (2021)
K. Abrahams, S. Zomorodpoosh, A. Riyahi khorasgani et al. Automated assessment of a kinetic database for fcc Co-Cr-Fe-Mn-Ni high entropy alloys. Modelling and Simulation in Materials Science and Engineering, 29, 055007, (2021)
M. Ahmed, O. Horst, A. Obaied et al. Automated image analysis for quantification of materials microstructure evolution. Modelling and Simulation in Materials Science and Engineering, 29, 055012, (2021)
A. Schratt, I. Steinbach, V. Mohles. Grain boundary energy landscape from the shape analysis of synthetically stabilized embedded grains. Computational Materials Science, 193, 110384, (2021)
P. Metsch, R. Schiedung, I. Steinbach et al. Benchmark for the coupled magneto-mechanical boundary value problem in magneto-active elastomers. Materials, 14, 2380, (2021)
J. Kundin, I. Steinbach, K. Abrahams et al. Pair-exchange diffusion model for multicomponent alloys revisited. Materialia, 16, 101047, (2021)
A. Gupta, B. Tas, D. Korbmacher et al. A combined experimental and first-principles based assessment of finite-temperature thermodynamic properties of intermetallic Al₃Sc. Materials, 14, 1837, (2021)
S. Hurain. Anisotropic grain growth in ceramics in presence of grain boundary segregations. Master Thesis, Ruhr-Universität Bochum, (2021)
J. Kundin, H. Farhandi, K. Ganesan et al. Phase-field modeling of grain growth in presence of grain boundary diffusion and segregation in ceramic matrix mini-composites. Computational Materials Science, 190, 110295, (2021)
B. Medghalchi. Concentration-dependent finite temperature effects in metallic alloys. Master Thesis, Ruhr-Universität Bochum, (2021)
M. Bruns, M. Hassani, F. Varnik et al. Decelerated aging in metallic glasses by low temperature thermal cycling. Physical Review Research, 3, 013234, (2021)
X. Zhang, B. Mao, L. Mushongera et al. Laser powder bed fusion of titanium aluminides: an investigation on site-specific microstructure evolution mechanism. Materials & Design, 201, 109501, (2021)
S. Vakili. Multi-Phase-Field modelling of structure formation in metallic foams. PhD Thesis, Ruhr-Universität Bochum, Max-Planck-Institut für Eisenforschung, (2021)
H. Dumlu, A. Marquardt, E. Mahmoudinezhad Zirdehi et al. A mechanical analysis of chemically stimulated linear shape memory polymer actuation. Materials, 14, 481, (2021)
S. Farzaneh Kalourazi. Python based automated data correlation on aluminum cast alloys. Master Thesis, Ruhr-Universität Bochum, (2021)
E. Mahmoudinezhad Zirdehi, H. Dumlu, G. Eggeler et al. On the size effect of additives in amorphous shape memory polymers. Materials, 14, 327, (2021)
T. Kalfhaus, H. Schaar, F. Thaler et al. Path to single-crystalline repair and manufacture of Ni-based superalloy using directional annealing. Surface and Coatings Technology, 405, 126494, (2021)
2020
J. Kundin, R. S. M. Almeida, H. Salama et al. Phase-field simulation of abnormal anisotropic grain growth in polycrystalline ceramic fibers. Computational Materials Science, 185, 109926, (2020)
S. Zomorodpoosh, B. Bocklund, A. Obaied et al. Statistical approach for automated weighting of datasets: application to heat capacity data. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 71, 101994, (2020)
S. Vakili, I. Steinbach, F. Varnik. Multi‑phase‑field simulation of microstructure evolution in metallic foams. Scientific Reports, 10, 19987, (2020)
E. Mahmoudinezhad Zirdehi. Shape memory polymers and effects of chemo-mechanical coupling: a molecular dynamic study. PhD Thesis, Ruhr Universität Bochum, (2020)
A. Schratt, V. Mohles. Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion. Computational Materials Science, 182, 109774, (2020)
R. Schiedung, M. Tegeler, D. Medvedev et al. Simulation of capillary-driven kinetics with multi-phase-field and lattice Boltzmann method. Modelling and Simulation in Materials Science and Engineering, 28, 065008, (2020)
A. Biswas. Ab initio simulations of (Ba, Sr)TiO3 solid solutions. Master Thesis, Ruhr-Universität Bochum, (2020)
S. Tumminello, M. Palumbo, J. Koßmann et al. DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds. Metals, 10, 1142, (2020)
M. Ali, I. Lopez-Galilea, W. Amin et al. Effect of γ′ precipitate size on hardness and creep properties of Ni-base single crystal superalloys: experiment and simulation. Materialia, 12, 100692, (2020)
U. Rehman. The effect of Vanadium on the microstructure and mechanical properties of micro-alloyed steel. Master Thesis, Ruhr-Universität Bochum, (2020)
S. Zomorodpoosh, N. Volz, S. Neumeier et al. Application of change-point analysis to the selection of representative data in creep experiments. Journal of Physics Communications, 4, 075024, (2020)
M. Ahmed. Machine learning based prediction and optimization of mechanical properties in industrial manufacturing of steel. Master Thesis, Ruhr-Univesität Bochum, (2020)
M. Uddagiri, S. Hubig, J. Spee et al. Columnar-equiaxed transition in continuous casting based on a micromacro solidification model with long-range solutal mixing. IOP conference series: Materials science and engineering, 861, 012014, (2020)
E. van der Giessen, P. A. Schultz, N. Bertin et al. Roadmap on multiscale materials modeling. Modelling and Simulation in Materials Science and Engineering, 28, 043001, (2020)
Y. Tang, Y. Li, W. Zhao et al. Thermodynamic descriptions of quaternary Mg-Al-Zn-Bi system supported by experiments and their application in descriptions of solidification behavior in Bi-additional AZ casting alloys. Journal of Magnesium and Alloys, (2020)
A. Obaied, B. Bocklund, S. Zomorodpoosh et al. Thermodynamic re-assessment of pure chromium using modified segmented regression model. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 69, 101762, (2020)
M. Ali, W. Amin, O. Shchyglo et al. 45-degree rafting in Ni-based superalloys: a combined phase-field and strain gradient crystal plasticity study. International Journal of Plasticity, 128, 102659, (2020)
M. Stratmann. Intergrated phase-field model with redistributation and long-range diffusion on sublattices. PhD Thesis, Ruhr-Univesität Bochum, (2020)
C. L. M. Alves, J. Rezende, D. Senk et al. Phase-field simulation of peritectic steels solidification with transformation-induced elastic effect. Journal of Materials Research and Technology, 9, 3805-3816, (2020)
H. Schaar. Simulation of solidification on the macro- and microscale in context of Ni-based superalloys. PhD Thesis, Ruhr-Univesität Bochum, (2020)
E. Mahmoudinezhad Zirdehi, T. Voigtmann, F. Varnik. Multiple character of non-monotonic size-dependence for relaxation dynamics in polymer-particle and binary mixtures. Journal of Physics - Condensed Matter, 32, 275104, (2020)
H. Salama, J. Kundin, O. Shchyglo et al. Role of inclination dependence of grain boundary energy on the microstructure evolution during grain growth. Acta Materialia, 188, 641-651, (2020)
N. Paulson, S. Zomorodpoosh, I. Roslyakova et al. Comparison of statistically-based methods for automated weighting of experimental data in CALPHAD-type assessment. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 68, 101728, (2020)
S. Gao, M. Ali, A. Hartmaier. Influence of rafted microstructures on creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study. Modelling and Simulation in Materials Science and Engineering, 28, 025001, (2020)
J. Kundin, I. Steinbach. Quantum-phase-field: from the Broglie–Bohm double-solution program to doublon networks. Zeitschrift für Naturforschung, 75, 155-170, (2020)
M. Hassani, M. Bruns, F. Varnik. A crossover in spatio-temporal correlations of strain fluctuations in glass forming liquids. Journal of Statistical Mechanics: Theory and Experiment (JSTAT), 2020, 014002, (2020)
M. Slapakova, A. Zendegani, C. Liebscher et al. Atomic scale configuration of planar defects in the Nb-rich C₁₄ Laves phase NbFe₂. Acta Materialia, 183, 362-376, (2020)
H. Wang, T. Krüger, F. Varnik. Effects of size and elasticity on the relation between flow velocity and wall shear stress in side-wall aneurysms: A lattice Boltzmann-based computer simulation study. PLOS ONE, 15, e0227770, (2020)
M. Ali, J. V. Görler, I. Steinbach. Role of coherency loss on rafting behavior of Ni-based superalloys. Computational Materials Science, 171, 109279, (2020)
A. Jana, S. Sridar, S. Fries et al. Thermodynamic modelling of the Ni–Zr system. Intermetallics, 116, 106640, (2020)
2019
J. Kundin, I. Steinbach. Comparative study of different anisotropy and potential formulations of phase-field models for dendritic solidification. Computational Materials Science, 170, 109197, (2019)
R. Schiedung. Capillary driven effects in fluids and solids. PhD Thesis, Ruhr-Universität Bochum, (2019)
M. Hassani, A. Lagogianni, F. Varnik. Probing the degree of heterogeneity within a shear band of a model glass. Physical Review Letters, 123, 195502, (2019)
W. Amin, M. Ali, N. Vajragupta et al. Studying grain boundary strengthening by dislocation-based strain gradient crystal plasticity coupled with a multi-phase-field model. Materials, 12, 2977, (2019)
Y. Jiang, S. Zomorodpoosh, I. Roslyakova et al. Thermodynamic re-assessment of the binary Cr–Ta system down to 0 K. International Journal of Materials Research, 110, 797-807, (2019)
C. Wang, M. Ali, S. Gao et al. Combined phase-field crystal plasticity simulation of P- and N-type rafting in Co-based superalloys. Acta Materialia, 175, 21-34, (2019)
O. Shchyglo, G. Du, J. Engels et al. Phase-field simulation of martensite microstructure in low-carbon steel. Acta Materialia, 175, 415-425, (2019)
M. Hassani. Shear banding in amorphous solids: from correlations of local plastic deformation to percolating shear bands, a molecular dynamics study. PhD Thesis, Ruhr-Universität Bochum, (2019)
B. Bocklund, R. Otis, A. Egorov et al. ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg. MRS Communications: Artificial Intelligence Research Letter, 9, 618-627, (2019)
M. Uddagiri. Modeling of solidification microstructure to predict CET (columnar to equiaxed transition) in continuously cast steels. Modeling of Solidification Microstructure to Predict CET (Columnar to Equiaxed Transition) in Continuously Cast Steels, 1, 55, (2019)
K. Reuther, S. Hubig, I. Steinbach et al. Solute trapping in non-equilibrium solidification: a comparative model study. Materialia, 6, 100256, (2019)
H. C. Wang, C. Somsen, Y. J. Li et al. Effect of Nb on improving the impact toughness of Mo-containing low-alloyed steels. Journal of Materials Science, 54, 7307–7321, (2019)
S. Hubig, R. Schiedung, I. Steinbach. Thin interface limit for phase-field models of solidification with local mobility correction. arXiv:1905.02965 [physics], -, 13, (2019)
J. Kundin, A. Ramazani, U. Prahl et al. Microstructure evolution of binary and multicomponent manganese steels during selective laser melting: phase-field modeling and experimental validation. Metallurgical and Materials Transactions A, 50, 2022-2040, (2019)
D. Sergeev, B. H. Reis, M. Ziegner et al. Comprehensive analysis of thermodynamic properties of calcium nitrate. J. Chem. Thermodynamics, 134, 187-194, (2019)
D. Gaertner, K. Abrahams, J. Kottke et al. Concentration-dependent atomic mobilities in FCC CoCrFeMnNi high-entropy alloys. Acta Materialia, 166, 357-370, (2019)
J. Park, R. Darvishi Kamachali, S.-D. Kim et al. First evidence for mechanism of inverse ripening from in-situ TEM and phase-field study of δ′ precipitation in an Al-Li alloy. Scientific Reports, 9, 3981, (2019)
P. Hallensleben, F. Scholz, P. Thome et al. On crystal mosaicity in single crystal Ni-based superalloys. Crystals, 9, 149, (2019)
P. Wang, J. Koßmann, U. R. Kattner et al. Thermodynamic assessment of the Co-Ta system. Calphad, 64, 205-212, (2019)
X. W. Liu, G. Laplanche, A. Kostka et al. Columnar to equiaxed transition and grain refinement of cast CrCoNi medium-entropy alloy by microalloying with titanium and carbon. Journal of Alloys and Compounds, 775, 1068-1076, (2019)
J. Kundin, A. Ramazani, U. Prahl et al. Phase-field modeling of microstructure evolution of binary and multicomponent alloys during selective laser melting (SLM). TMS 2019 148th Annual Meeting & Exhibition Supplemental Proceedings, -, 301-309, (2019)
U. Solanki. Influence of the process parameters on melt flow behavior in low pressure sand casting applying numerical and experimental method. (2019)
N. S. Moghaddam, S. Saedi, A. Amerinatanzi et al. Achieving superelasticity in additively manufactured NiTi in compression without post-process heat treatment. Scientific Reports, 9, 41, (2019)
A. Müller, I. Roslyakova, M. Sprenger et al. MultOpt++: a fast regression-based model for the development of compositions with high robustness against scatter of element concentrations. Modelling and Simulation in Materials Science and Engineering, 27, 024001, (2019)
E. Mahmoudinezhad Zirdehi, F. Varnik. Non-monotonic effect of additive particle size on the glass transition in polymers. The Journal of Chemical Physics, 150, 024903, (2019)
C. L. M. Alves, J. Rezende, D. Senk et al. Peritectic phase transformation in the Fe–Mn and Fe–C system utilizing simulations with phase-field method. Journal of Materials Research and Technology, 8, 233-242, (2019)
2018
R. Darvishi Kamachali, C. Schwarze, M. Lin et al. Numerical benchmark of phase-field simulations with elastic strains: Precipitation in the presence of chemo-mechanical coupling. Computational Materials Science, 155, 541-553, (2018)
H. Salama. Orientation distribution of grain boundary in a multigrain structure with anisotropic interface energy. Master thesis, (2018)
A. Obaied. Application of machine learning for thermo-physical properties of transition metals. Master thesis, (2018)
N. Dupin, U. Kattner, B. Sundman et al. Implementation of an effective bond energy formalism in the multicomponent Calphad approach. Journal of Research of National Institute of Standards and Technology, 123, 123020, (2018)
M. Hassani, E. Mahmoudinezhad Zirdehi, K. Krok et al. Long-range strain correlations in 3D quiescent glass forming liquids. Europhysics Letters, 124, 18003, (2018)
J. Görler. Phase-field simulation of microstructure evolution coupled to plastic deformation: Application to Ni-base superalloys and low carbon steel. (2018)
T. Li, D. Kent, G. Sha et al. Nucleation driving force for ω-assisted formation of α and associated ω morphology in β-Ti alloys. Scripta Materialia, 155, 149-154, (2018)
M. Markl, A. Müller, N. Ritter et al. Development of single-crystal Ni-base superalloys based on multi-criteria numerical optimization and efficient use of refractory elements. Metallurgical and Materials Transactions A, 49, 4134-4145, (2018)
B. Ruttert, O. Horst, I. Lopez-Galilea et al. Rejuvenation of single-crystal Ni-base superalloy turbine blades: Unlimited service life?. Metallurgical and Materials Transactions A, 49, 4262–4273, (2018)
Y. Jiang, S. Zomorodpoosh, I. Roslyakova et al. Thermodynamic re-assessment of binary Cr-Nb system down to 0 K. CALPHAD, 62, 109-118, (2018)
N. Volz, C. H. Zenk, R. Cherukuri et al. Thermophysical and mechanical properties of advanced single crystalline Co-base superalloys. Metallurgical and Materials Transactions A, 49, 4099–4109, (2018)
G. Diyoke. Effect of gravity on dendritic solidification kinetics of binary Al-Mg alloy. Master Thesis, Ruhr-Universität Bochum, (2018)
J. Kundin, R. Schiedung, H. Sohaib et al. Phase-field modeling of pores and precipitates in polycrystalline systems. Modelling and Simulation in Materials Science and Engineering, 26, 065003, (2018)
H. Sohaib. The study of the effect of porosity on the grain growth in polycrystalline ceramic fibers. Master Thesis, Ruhr-Universität Bochum, (2018)
A. Gupta, V. Kulitcki, B. Kavakbasi et al. Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys. Physical Review Materials, 2, 073801, (2018)
C. Hüter, P. Shanthraj, E. McEniry et al. Multiscale modelling of hydrogen transport and segregation in polycrystalline steels. Metals, 8, 430, (2018)
C. Schwarze, R. Darvishi Kamachali, C. Mießen et al. Computationally efficient phase-field simulation studies using RVE sampling and statistical analysis. Computational Materials Science, 147, 204-216, (2018)
M. Ali. High temperature creep in Ni-based superalloys. Master Thesis, Ruhr-Universität Bochum, (2018)
M. Gross, F. Varnik. Shear-density coupling for a compressible single-component yield-stress fluid. Soft Matter, 14, 4577-4590, (2018)
R. Cherukuri. Study of thermodynamic and mechanical properties relationship using first-principles CALPHAD amd experimental data for Ni 3%X, X=Re, W, Ru alloys. Master Thesis, Ruhr-Universität Bochum, (2018)
E. Ghobadi, A. Marquardt, E. Mahmoudinezhad Zirdehi et al. The influence of water and solvent uptake on functional properties of shape-memory polymers. International Journal of Polymer Science, 2018, 7819353, (2018)
E. Ghobadi, A. Marquardt, E. Zirdehi et al. The influence of water and solvent uptake on functional properties of shape-memory polymers. International Journal of Polymer Science, 2018, 7819353, (2018)
D. Korbmacher, J. von Pezold, S. Brinckmann et al. Modeling of phase equilibria in Ni-H: Bridging the atomistic with the continuum scale. Metals, 8, 280, (2018)
S. Noori. Effect of Si on pearlite transformation in steel. Master Thesis, Ruhr-Universität Bochum, (2018)
M. Hassani, P. Engels, F. Varnik. Wall effects on spatial correlations of non-affine strain in a 3D model glass. EPL Journal, 121, 18005, (2018)
M. Rajendran. γ − γ ′ Microstructure Evolution in Single Crystal (SX) Ni-base superalloys. PhD Thesis, Ruhr-Universität Bochum, (2018)
M. Almodallaleh. Anwendungen von automatisierter Datenverarbeitung auf Doppelscherversuche von Nickelbasissuperlegierung. (2018)
R. Schiedung, I. Steinbach, F. Varnik. Multi-phase-field method for surface tension induced elasticity. Physical Review B, 97, 035410, (2018)
2017
E. Pogorelov, J. Kundin. Programs for the calculation of the spinodal decomposition growth rate and the spinodal gap in nanoparticles. Comp. Mater Sci. Data in Brief, 15, 840-850, (2017)
C. Schwarze. Simulation and Investigation of Precipitation in Aluminium Alloys. PhD Thesis, Ruhr-Universität Bochum, (2017)
E. Pogorelov, J. Kundin, M. Fleck. Analysis of the dependence of spinodal decomposition in nanoparticles on boundary reaction rate and free energy of mixing. Computational Materials Science, 140, 105-112, (2017)
F. Körmann, Y. Ikeda, B. Grabowski et al. Phonon broadening in high entropy alloys. Computational Materials, 3, 36, (2017)
P. Hallensleben, H. Schaar, P. Thome et al. On the evolution of cast microstructures during processing of single crystal Ni-base superalloys using a Bridgman seed technique. Materials & Design, 128, 98-111, (2017)
M. Tegeler, A. Monas, O. Shchyglo et al. Effect of microstructure during dendritic solidification on melt flow: A phase-field lattice-Boltzmann study. Proceedings of the 6th Decennial International Conference on Solidification Processing, (2017)
D. Naujoks, Y. M. Eggeler, P. Hallensleben et al. Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation. Acta Materialia, 138, 100-110, (2017)
C. Hüter, J. Neugebauer, G. Boussinot et al. Modelling of grain boundary dynamics using amplitude equations. Continuum Mechanics and Thermodynamics, 29, 895-911, (2017)
R. Schiedung, R. Darvishi Kamachali, I. Steinbach et al. Multi-phase-field model for surface and phase-boundary diffusion. Physical Review E, 96, 012801, (2017)
I. Roslyakova. Modeling thermodynamical properties by segmented non-linear regression. PhD Thesis, (2017)
S. Tumminello, N. Del Negro, C. Carrascal et al. Multiphase characterization of Cu-In-Sn alloys with 17 at.% Cu and comparison with calculated phase equilibria. Journal of Phase Equilibria and Diffusion, 38, 276-287, (2017)
S. Vakili, I. Steinbach, F. Varnik. On the numerical evaluation of local curvature for diffuse interface models of microstructure evolution. Procedia Computer Science, 108, 1852-1862, (2017)
M. Tegeler, O. Shchyglo, R. Darvishi Kamachali et al. Parallel multiphase field simulations with OpenPhase. Computer Physics Communications, 215, 173 - 187, (2017)
F. Körmann, A. Ruban, M. Sluiter. Long-ranged interactions in bcc NbMoTaW high-entropy alloys. Materials Research Letters, 5, 35-40, (2017)
E. Mahmoudinezhad Zirdehi, A. Marquardt, G. Eggeler et al. Molecular dynamics simulations of entangled polymers: The effect of small molecules on the glass transition temperature. Procedia Computer Science, 108, 265-271, (2017)
C. Schwarze, A. Gupta, T. Hickel et al. Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling. Physical Review B, 95, 174101, (2017)
J. Kundin, A. Choudhary. Application of the anisotropic phase-field crystal model to investigate the lattice systems of different anisotropic parameters and orientations. Modelling and Simulation in Materials Science and Engineering, 25, 055004, (2017)
R. Darvishi Kamachali, C. Schwarze. Inverse ripening and rearrangement of precipitates under chemomechanical coupling. Computational Materials Science, 130, 292-296, (2017)
J. Kundin. Numerical investigation of the recrystallization kinetics by means of the KWC phase-field model with special order parameters. Modelling and Simulation in Materials Science and Engineering, 25, 045008, (2017)
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)
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)
J. Hiebeler. Recovery and Recrystallization during hot deformation in austenitic steel. PhD Thesis, Ruhr-Universität Bochum, (2017)
I. Steinbach. Quantum-phase-field concept of matter: Emergent gravity in the dynamic universe. Zeitschrift fur Naturforschung A, 72, 51–58, (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)
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)
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)
B. Sundman, U. Kattner, C. Sigli et al. The OpenCalphad thermodynamic software interface. Computational Materials Science, 125, 188-196, (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)
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)
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)
N. Alemayehu, I. Steinbach. Phase field modeling of intercalation kinetics: A finite interface dissipation approach. MRS Communications, 6, 270-282, (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)
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)
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)
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)
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)
P. Veluvali. Influence of interstitial defects on the structural and mechanical properties of lamellar TiAl alloys. 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)
S. Surendralal. Automated calculations for charged point defects in magnesium oxide and iron oxides. Master Thesis, Ruhr-Universität Bochum, (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)
2015
J. Görler, S. Brinckmann, O. Shchyglo et al. Gamma-channel stabilization mechanism in Ni-base superalloys. Philosophical Magazine Letters, 95, 519-525, (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)
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)
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)
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)
A. Gießmann. The influence of stress enhanced diffusion on the growth of pearlite in eutectoid plain carbon steel. PhD Thesis, Ruhr-Universität Bochum, (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)
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)
Nima H. Siboni, D. Raabe, F. Varnik. Aging in amorphous solids: A study of the first-passage time and persistence time distribution. Europhysics Letters, 111, 48004, (2015)
C. Park. DFT+U calulations of delithiation at Σ2 tilt grain boundary in Li[Co_1/3Ni_1/3Mn_1/3]O₂ cathode material for Lithium-ion battery. Master Thesis, Ruhr-Universität Bochum, (2015)
A. Monas, O. Shchyglo, S. Kim et al. Divorced eutectic solidification of Mg-Al alloys. JOM, 67, 1805-1811, (2015)
, I. Steinbach, F. Varnik. Modeling the flow in diffuse interface methods of solidification. Physical Review E, 92, 023303, (2015)
S. Ramesh Babu. Additive manufacturing of nickel-base superalloys: A phase-field study. Master Thesis, Ruhr-Universität Bochum, (2015)
A. Monas, O. Shchyglo, D. Höche et al. Dual-scale phase-field simulation of Mg-Al alloy solidification. IOP Conference Series: Materials Science and Engineering, 84, 012069, (2015)
E. Pinatel, M. Palumbo, F. Massimino et al. Hydrogen sorption in the LaNi_5-xAl_x-H system (0 ≤ x ≤ 1). Intermetallics, 62, 7-16, (2015)
R. Darvishi Kamachali, S. Kim, I. Steinbach. Texture evolution in deformed AZ31 magnesium sheets: Experiments and phase-field study. Computational Materials Science, 104, 193-199, (2015)
R. Darvishi Kamachali, A. Abbondandolo, K. F. Sieburg et al. Geometrical grounds of mean field solutions for normal grain growth. Acta Materialia, 90, 252-258, (2015)
S. Bhattacharya, N. Gunda, R. Stern et al. Achieving optimum carrier concentrations in p-doped SnS thermoelectrics. Physical Chemistry Chemical Physics, 17, 9161-9166, (2015)
M. Tegeler, A. Monas, G. Sutmann. Massively parallel multiphase field simulations. Proceedings of the 4^th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, (2015)
D. Belardinelli, M. Sbragaglia, L. Biferale et al. Fluctuating multicomponent lattice Boltzmann model. Physical Review E, 91, 023313, (2015)
M. Gross, T. Krüger, F. Varnik. Fluctuations and diffusion in sheared athermal suspensions of deformable particles. Europhysics Letters, 108, 68006, (2015)
L. Zhang, M. Stratmann, Y. Du et al. Incorporating the CALPHAD sublattice approach of ordering into the phase-field model with finite interface dissipation. Acta Materialia, 88, 156-169, (2015)
S. Ayodele, D. Raabe, F. Varnik. Shear-flow-controlled mode selection in a nonlinear autocatalytic medium. Physical Review E, 91, 022913, (2015)
B. Sundman, M. Stratmann, L. Zhang et al. Computational thermodynamics and its applications in materials science. Materials China, 34, 15-29, (2015)
B. Sundman, U. Kattner, M. Palumbo et al. OpenCalphad - a free thermodynamic software. Integrating Materials and Manufacturing Innovation, 4, 1, (2015)
A. Hariri. Phase transitions in high manganese steels: Simulation and experiment. Master Thesis, Ruhr-Universität Bochum, (2015)
2014
N. Gunda. Coarse grained lattice dynamics using compressive sensing. Master Thesis, Ruhr-Universität Bochum, (2014)
A. Breidi, M. Andasmas, J. Crivello et al. Experimental and computed phase diagrams of the Fe-Re system. Journal of Physics: Condensed Matter, 26, 485402, (2014)
L. Klein, A. Zendegani, M. Palumbo et al. First approach for thermodynamic modelling of the high temperature oxidation behaviour of ternary γ strengthened Co-Al-W superalloys. Corrosion Science, 89, 1-5, (2014)
F. Farahpour, M. Ejtehadi, F. Varnik. Polyelectrolytes polarization in nonuniform electric fields. International Journal of Modern Physics C, 25, 1 - 9, (2014)
A. Zendegani. Modelling the morphological instability of the oxidation front in binary alloys by phase-field. Master Thesis, Ruhr-Universität Bochum, (2014)
L. Govinda Sharma. Effect of martensite fraction on cooling rate and grain size. Master Thesis, Ruhr-Universität Bochum, (2014)
N. Alemayehu. Intercalation kinetics of battery- and related materials. PhD Thesis, Ruhr-Universität Bochum, (2014)
M. Ilyas. Lagrangian dynamics simulation of cubic to tetragonal martensitic phase transformations. Master Thesis, Ruhr-Universität Bochum, (2014)
M. Rajendran, O. Shchyglo, I. Steinbach. Large scale 3-D phase-field simulation of coarsening in Ni-base superalloys. MATEC Web of Conferences: EUROSUPERALLOYS 2014 – 2^nd European Symposium on Superalloys and their Applications, 14, 11001, (2014)
C. Bera, S. Jacob, I. Opahle et al. Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material. Physical Chemistry Chemical Physics, 16, 19894-19899, (2014)
S. Mandal, S. Lang, M. Gross et al. Multiple reentrant glass transitions in confined hard-sphere glasses. Nature Communications, 5, 4435, (2014)
V. Sai Pavan Bhogireddy, C. Hüter, J. Neugebauer et al. Phase-field modeling of grain-boundary premelting using obstacle potentials. Physical Review E, 90, 012401, (2014)
M. Palumbo, S. Fries, A. Dal Corso et al. Reliability evaluation of thermophysical properties from first-principles calculations. Journal of Physics: Condensed Matter, 26, 335401, (2014)
M. Ghasemi, B. Sundman, S. Fries et al. The thermodynamic assessment of the Au-In-Ga system. Journal of Alloys and Compounds, 600, 178–185, (2014)
M. Palumbo, S. Fries, A. Pasturel et al. Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase. The Journal of Chemical Physics, 140, 144502, (2014)
R. Drautz, I. Steinbach. Applications of scale-bridging to computational materials design. Modelling and Simulation in Materials Science and Engineering, 22, 030201, (2014)
F. Varnik, S. Mandal, V. Chikkadi et al. Correlations of plasticity in sheared glasses. Physical Review E, 89, 1 - 6, (2014)
R. Darvishi Kamachali, E. Borukhovich, N. Hatcher et al. DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni₄Ti₃ precipitation. Modelling and Simulation in Materials Science and Engineering, 22, 034003, (2014)
E. Borukhovich, P. Engels, T. Böhlke et al. Large strain elasto-plasticity for diffuse interface models. Modelling and Simulation in Materials Science and Engineering, 22, 034008, (2014)
H. Kim, S. Kim, W. Dong et al. Phase-field modeling for 3D grain growth based on a grain boundary energy database. Modelling and Simulation in Materials Science and Engineering, 22, 034004, (2014)
F. Falsafi. Thermophysical properties of Ti and Ni-Ti alloys: first-principle calculations compared to evaluated emperimental results. Master Thesis, Ruhr-Universität Bochum, (2014)
M. Gross, T. Krüger, F. Varnik. Rheology of dense suspensions of elastic capsules: normal stresses, yield stress, jamming and confinement effects. Soft Matter, 10, 4360-4372, (2014)
H. Emmerich, P. Virnau, G. Wilde et al. Heterogeneous nucleation and microstructure formation: steps towards a system and scale bridging understanding. European Physical Journal Special Topics, 223, 337-346, (2014)
M. Addis. Lattice Boltzmann studies of non-Newtonian fluids. Master Thesis, Ruhr-Universität Bochum, (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)
T. Hickel, U. Kattner, S. Fries. Computational thermodynamics: recent developments and future potential and prospects. Physica Status Solidi B, 251, 9-13, (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. 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)
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
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)
R. Darvishi Kamachali, E. Borukhovich, O. Shchyglo et al. Solutal gradients in strained equilibrium. Philosophical Magazine Letters, 93, 680-687, (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)
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. 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)
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)
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)
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)
I. Steinbach. Why solidification? Why phase-field?. JOM - The Journal of The Minerals, Metals & Materials Society (TMS), 65, 1096-1102, (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)
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)
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)
F. Farahpour, A. Maleknejad, F. Varnik et al. Chain deformation in translocation phenomena. Soft Matter, 9, 2750-2759, (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)
S. Ahmed. On multiscale aspects of fluid saturated porous media. Master Thesis, Ruhr-Universität Bochum, (2013)
2012
M. Gross, F. Varnik. Critical dynamics of an isothermal compressible nonideal fluid. Physical Review E, 86, 061119, (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)
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)
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)
C. Hüter, G. Boussinot, E. Brener et al. Solidification in syntectic and monotectic systems. Physical Review E, 86, 021603, (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)
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)
S. Mandal, M. Gross, D. Raabe et al. Heterogeneous shear in hard sphere glasses. Physical Review Letters, 108, 098301, (2012)
A. Monas. Modeling of phase change materials for nonvolatile data storage using GPU simulations. Master Thesis, Ruhr-Universität Bochum, (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)
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)
2011
U. Preiss, W. Beichel, A. M. T. Erle et al. Is universal, simple melting point prediction possible?. ChemPhysChem, 12, 2959–2972, (2011)
A. Monas. Funktionsweise und Einflüsse auf die mobile Ultrasonic Contact Impedance (UCI)-Härteprüfung. Prakt. Met. Sonderband, 43, 91-96, (2011)
N. Moradi, F. Varnik, I. Steinbach. Contact angle dependence of the velocity of sliding cylindrical drop on flat substrates. Europhysics Letters, 95, 44003, (2011)
I. Lopez-Galilea, S. Huth, S. Fries et al. Simulation of the external pressure influence on the micro-structural evolution of a single crystal Ni-based superalloy. Advanced Materials Research, 278, 247-252, (2011)
M. Gross, R. Adhikari, M. Cates et al. Modelling thermal fluctuations in non-ideal fluids with the lattice Boltzmann method. Philosophical Transactions of The Royal Society A, 13, 2274–2282, (2011)
N. Moradi, M. Gross, F. Varnik et al. Morphologies of small droplets on patterned hydrophobic substrates. Modelling and Simulation in Materials Science and Engineering, 19, 45005, (2011)
T. Krüger, F. Varnik, D. Raabe. Particle stress in suspensions of soft objects. Philosophical Transactions of The Royal Society A, 13, 2414-2421, (2011)
I. Steinbach, O. Shchyglo. Phase-field modelling of microstructure evolution in solids: Perspectives and challenges. Current Opinion in Solid State and Materials Science, 15, 87-92, (2011)
N. Masquelier, H. Zapolsky, W. Lefebvre et al. Precipitation kinetics study of Al – Zr – X(Sc or Ti) alloys by phase-field simulations and atom-probe tomography. Solide State Phenomena, 172-174, 869-874, (2011)
U. Preiss, S.P. Verevkin, T. Koslowski et al. Going full circle: Phase-transition thermodynamics of ionic liquids. Chemistry - A European Journal, 17, 6508-6517, (2011)
C.-W. Cho, U. Preiss, C. Jungnickel et al. Ionic Liquids: Predictions of physicochemical properties with experimental and/or DFT-calculated LFER parameters to understand molecular interactions in solution. The Journal of Physical Chemistry B, 115, 6040-6050, (2011)
P. Uhlmann, F. Varnik, P. Truman et al. Microfluidic emulsion separation-simultaneous separation and sensing by multilayer nanofilm structures. Journal of Physics: Condensed Matter, 23, 184123, (2011)
W. Guo, I. Steinbach, C. Somsen et al. On the effect of superimposed external stresses on the nucleation and growth of Ni₄Ti₃ particles: A parametric phase field study. Acta Materialia, 59, 3287-3296, (2011)
F. Varnik, M. Gross, N. Moradi et al. Stability and dynamics of droplets on patterned substrates: insights from experiments and lattice Boltzmann simulations. Journal of Physics: Condensed Matter, 23, 184112, (2011)
P. Müller-Buschbaum, D. Magerl, R. Hengstler et al. Structure and flow of droplets on solid surfaces. Journal of Physics: Condensed Matter, 23, 184111, (2011)
M. Palumbo, T. Abe, S. Fries et al. First-principles approach to phase stability for a ternary σ phase: Application to Cr-Ni-Re. Physical Review B, 83, 144109, (2011)
L. Zhang, I. Steinbach, Y. Du. Phase-field simulation of diffusion couples in the Ni-Al system. International Journal of Materials Research, 102, 371-380, (2011)
M. Gross, M. Cates, F. Varnik et al. Langevin theory of fluctuations in the discrete Boltzmann equation. Journal of Statistical Mechanics: Theory and Experiment, 03, 1742-5468, (2011)
O. Dezellus, R. Arroyave, S. Fries. Thermodynamic modelling of the Ag-Cu-Ti ternary system. International Journal of Materials Research, 03, 286-294, (2011)
W. Guo, R. Spatschek, I. Steinbach. An analytical study of the static state of multi-junctions in a multi-phase field model. Physica D, 240, 382-388, (2011)
S. Ayodele, F. Varnik, D. Raabe. Lattice Boltzmann study of pattern formation in reaction-diffusion systems. Physical Review E, 83, 14, (2011)
M. Pouya. Lattice-Boltzmann simulation of Gray-Scott model with inhomogeneous reaction rates: Towards applications in vegetation pattern formation. Master Thesis, Ruhr-University Bochum, (2011)
M. Gross, N. Moradi, G. Zikos et al. Shear stress in nonideal fluid lattice Boltzmann simulations. Physical Review E, 83, 17701, (2011)
I. Steinbach, M. Plapp. Pearlite revisited. Continuum Mechanics and Thermodynamics, 1, 0935-1175, (2011)
2010
M. Palumbo, T. Abe, C. Kocer et al. Ab initio and thermodynamic study of the Cr-Re system. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 495-503, (2010)
R. Darvishi Kamachali, J. Hua, I. Steinbach et al. Multiscale simulations on the grain growth process in nanostructured materials. International Journal of Materials Research, 11, 1332-1338, (2010)
M. Gross, R. Adhikari, M. Cates et al. Thermal fluctuations in the lattice Boltzmann method for nonideal fluids. Physical Review E, 82, 056714, (2010)
J. Crivello, M. Palumbo, T. Abe et al. Ab initio ternary σ -phase diagram: The Cr–Mo–Re system. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 487-494, (2010)
M. Baricco, M. Palumbo, E. Pinatel et al. Thermodynamic database for hydrogen storage materials. Advances in Science and Technology, 72, 213-218, (2010)
T. Krüger, F. Varnik, D. Raabe. Second-order convergence of the deviatoric stress tensor in the standard Bhatnagar-Gross-Krook lattice Boltzmann method. Physical Review E, 82, 025701, (2010)
R. Spatschek, A. Karma. Amplitude equations for polycrystalline materials with interaction between composition and Stress. Physical Review B, 81, 214201, (2010)
L. Zhang, Y. Du, I. Steinbach et al. Diffusivities of an Al-Fe-Ni melt and their effects on the microstructure during solidification. Acta Materialia, 58, 3664-3675, (2010)
R. Spatschek, E. A. Brener, A. Karma. Phase field modeling of crack propagation. Philosophical Magazine, 91, 75-95, (2010)
G. Cacciamani, A. Dinsdale, M. Palumbo et al. The Fe-Ni system: thermodynamic modelling assisted by atomistic calculations. Intermetallics, 18, 1148-1162, (2010)
D. Medvedev. Lattice Boltzmann model for simulation of the electric breakdown in liquids. Procedia Computer Science, 1, 811-818, (2010)
N. Wang, R. Spatschek, A. Karma. Multi-phase-field analysis of short-range forces between diffuse interfaces. Physical Review E, 81, 051601, (2010)
M. Gross, F. Varnik, D. Raabe et al. Small droplets on superhydrophobic substrates. Physical Review E, 81, 051606, (2010)
M. Stiemer, A. Groß-Wöhrmann, S. Gladkov et al. Efficient and reliable finite element techniques for phase field models. International Journal of Materials Research, 101, 498-502, (2010)
M. Fleck, E. A. Brener, R. Spatschek et al. Elastic and plastic effects on solid-state transformations: a phase-field study. International Journal of Materials Research, 101, 462-466, (2010)
W. Guo, I. Steinbach. Multi-phase field study of the equilibrium state of multi-junctions. International Journal of Materials Research, 101, 480-485, (2010)
K. Kassner, R. Spatschek, C. Gugenberger. Phase-field modeling of surface diffusion. International Journal of Materials Research, 101, 456-461, (2010)
D. Senk, S. Stratemeier, B. Böttger et al. Modeling of hot ductility during solidification of steel grades in continuous casting - part I. Advanced Engineering Materials, 12, 94-100, (2010)
B. Böttger, S. Stratmeier, E. Subasic et al. Modeling of hot ductility during solidification of steel grades in continuous casting - part II. Advanced Engineering Materials, 12, 101-109, (2010)
N. Moradi, F. Varnik, I. Steinbach. Roughness-gradient-induced spontaneous motion of droplets on hydrophobic surfaces: A lattice Boltzmann study. Europhysics Letters, 89, 26006, (2010)
L. Zhang, Y. Du, Q. Chen et al. Atomic mobilities and diffusivities in the fcc, L1₂ and B2 phases of the Ni-Al system. International Journal of Materials Research, 101, 1862-5282, (2010)
M. Fleck, C. Hüter, D. Pilipenko et al. Pattern formation during diffusion limited transformations in solids. Philosophical Magazine, 90, 265-286, (2010)
I. Steinbach, X. Song, A. Hartmaier. Phase-field model with plastic flow for grain-growth in nanocrystalline material. Philosophical Magazine, 90, 485-499, (2010)
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. 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)
M. Gross, F. Varnik, D. Raabe. Fall and rise of small droplets on rough hydrophobic substrates. Europhysics Letters, 88, 26002, 1-6, (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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
Ch. A. Gandin, I. Steinbach. Direct modeling of structure formation. ASM Handbook, 15, 435-444, (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)
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)

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