Publications
Z. Wang, J. Zhang, A. Ma, et al. On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation Materials Today Communications 25 101314 (2020) abstract
Z. Wang, J. Zhang, A. Ma, et al. On the crystallographic anisotropy of plastic zone size in single crystalline copper under Berkovich nanoindentation Materials Today Communications 25 101314 (2020) abstract
A. Azócar Guzmán, J. Jeon, A. Hartmaier, et al. Hydrogen embrittlement at cleavage planes and grain boundaries in bcc iron—revisiting the first-principles cohesive zone model Materials 13 5785 (2020) abstract
Per Ståhle, M. Shahmardani Firouzjah, Sharon Kao-Walter, On buckling and fracture of thin elastic-plastic foils Procedia Structural Integrity 28 2065-2071 (2020) abstract
M. Ramaswamy Guru Prasad, S. Gao, N. Vajragupta, et al. Influence of trapped gas on pore healing under hot isostatic pressing in nickel-base superalloys Crystals 10 1147 (2020) abstract
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) abstract
M. A. Stricker, W. A. Curtin, Prismatic slip in Magnesium Journal of Physical Chemistry C 124 27230-27240 (2020) abstract
J. Kundin, R. S. M. Almeida, H. F. M. A. Salama, et al. Phase-field simulation of abnormal anisotropic grain growth in polycrystalline ceramic fibers Computational Materials Science 185 109926 (2020) abstract
A. Grünebohm, M. Marathe, Impact of domains on the orthorhombic-tetragonal transition of BaTiO3: An ab initio study Physical Review Materials 4 114417 (2020) abstract
S. Starikov, I. Gordeev, Y. Lysogorskiy, et al. Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems Computational Materials Science 184 109891 (2020) abstract
S. Vakili, I. Steinbach, F. Varnik, Multi‑phase‑field simulation of microstructure evolution in metallic foams Scientific Reports 10 19987 (2020) abstract
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) abstract
M. A. Korneva, S. Starikov, A. P. Zhilyaev, et al. Atomistic modeling of grain boundary migration in nickel Advanced Engineering Materials 22 2000115 (2020) abstract
E. Mahmoudinezhad Zirdehi, Shape memory polymers and effects of chemo-mechanical coupling: a molecular dynamic study PhD Thesis Ruhr Universität Bochum abstract
M. Grabowski, X. Zhang, O. Waseda, et al. Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism Physical Review B 102 144101 (2020) abstract
M. A. Stricker, B. Yin, E. Mak, et al. Machine learning for metallurgy II. A neural-network potential for magnesium Physical Review Materials 4 103602 (2020) abstract
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) abstract
R. Drautz, From electrons to interatomic potentials for materials simulations Topology, Entanglement, and Strong Correlations Modeling and Simulation FORSCHUNGSZENTRUM JüLICH JüLICH 10 Chapter 3 (2020) abstract
A. A. Schratt, V. Mohles, Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion Computational Materials Science 182 109774 (2020) abstract
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) abstract
S. Menon, G. Díaz Leines, R. Drautz, et al. Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation The Journal of Chemical Physics 153 104508 (2020) abstract
A. Neogi, M. Alam, A. Hartmaier, et al. Anisotropic failure behavior of ordered intermetallic TiAl alloys under pure mode-I loading Modelling and Simulation in Materials Science and Engineering 28 065016 (2020) abstract
D. Ivanova, Atomistic modelling of the interface between fcc and σ phases Master Thesis Ruhr-Universität Bochum abstract
S. Amariamir, Combining active and transfer learning for data-guided search of new materials Master Thesis Ruhr-Universität Bochum abstract
X. Zhang, H. Wang, T. Hickel, et al. Mechanism of collective interstitial ordering in Fe-C alloys Nature Materials 19 849-854 (2020) abstract
S. D. P. 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) abstract
M. A. 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) abstract
Y. A. Genenko, R. Khachaturyan, I. S. Vorotiahin, et al. Multistep stochastic mechanism of polarization reversal in rhombohedral ferroelectrics Physical Review B 102 064107 (2020) abstract
A. Saxena, Machine learning the formation of defect phases in aluminium alloys Master Thesis Ruhr-Universität Bochum abstract
M. Ramaswamy Guru Prasad, A. Biswas, W. Amin, et al. Influence of pore characteristics on anisotropic mechanical behavior of L‐PBF manufactured metal by micromechanical modeling Advanced Engineering Materials 2000641 (2020) abstract
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) abstract
M. Ahmed, Machine learning based prediction and optimization of mechanical properties in industrial manufacturing of steel Master Thesis Ruhr-Univesität Bochum abstract
R. Drautz, Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer Physical Review B 102 024104 (2020) abstract
H. M. Sajjad, H. u. Hassan, M. Kuntz, et al. Inverse method to determine fatigue properties of materials by combining cyclic indentation and numerical simulation Materials, Special Issue Recent Advances in Mechanisms of Fracture and Fatigue 13 3126 (2020) abstract
K. Abrahams, From atomic mobilities to multi-component interdiffusion simulations in solids: model development and automated data assessment PhD Thesis Ruhr Universität Bochum abstract
L. Zhao, M. Alam, J. Zhang, et al. Amorphization-governed elasto-plastic deformation under nanoindentation in cubic (3C) silicon carbide Ceramics International 46 12470–12479 (2020) abstract
Y. Liang, G. Díaz Leines, R. Drautz, et al. Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al The Journal of Chemical Physics 152 224504 (2020) abstract
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) abstract
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) abstract
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) abstract
Z. Wang, J. Zhang, G. Li, et al. Anisotropy‑related machining characteristics in ultra‑precision diamond cutting of crystalline copper Nanomanufacturing and Metrology 3 123–132 (2020) abstract
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) abstract
S. Starikov, V. Tseplyaev, Two-scale simulation of plasticity in molybdenum: combination of atomistic simulation and dislocation dynamics with non-linear mobility function Computational Materials Science 179 109585 (2020) abstract
S. Pemma, Detection of hydrogen in Ti/Mo carbides of steels: an atom probe study combined with atomistic simulation Master Thesis Ruhr Universität Bochum abstract
M. Stratmann, Intergrated phase-field model with redistributation and long-range diffusion on sublattices PhD Thesis Ruhr-Univesität Bochum abstract
A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, et al. Effect of grain statistics on micromechanical modeling: the example of additively manufactured materials examined by electron backscatter diffraction Advanced Engineering Materials 22 1901416 (2020) abstract
F. O. Okoro, Atomistic diffusion processes in Ni-based superalloys - model systems with up to four components Master Thesis Ruhr-Universität Bochum abstract
A. Y. Zhizhchenko, P. Tonkaev, D. Gets, et al. Light-emitting nanophotonic designs enabled by ultrafast laser processing of halide perovskites Small 16 2000410 (2020) abstract
C. L. M. Alves, J. Rezende, D. G. 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) abstract
H. J. Schaar, Simulation of solidification on the macro- and microscale in context of Ni-based superalloys PhD Thesis Ruhr-Univesität Bochum abstract
M. A. 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) abstract
Z. Wang, J. Zhang, Z. Xu, et al. Crystal anisotropy-dependent shear angle variation in orthogonal cutting of single crystalline copper Precision Engineering 63 41-48 (2020) abstract
D. Naujoks, M. Schneider, S. Salomon, et al. Experimental and theoretical investigation on phase formation and mechanical properties in Cr-Co-Ni alloys processed using a novel thin-film quenching technique ACS Combinatorial Science 22 232-247 (2020) abstract
L.-F. Zhu, F. Körmann, A. V. Ruban, et al. Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: application to Al and magnetic Ni Physical Review B 101 144108 (2020) abstract
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) abstract
H. F. M. A. 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) abstract
S. Starikov, M. Mrovec, R. Drautz, Study of grain boundary self-diffusion in iron with different atomistic models Acta Materialia 188 560-569 (2020) abstract
N. Vajragupta, S. Maassen, T. Clausmeyer, et al. Micromechanical modeling of DP600 steel: from microstructure to the sheet metal forming process Procedia Manufacturing 47 1540-1547 (2020) abstract
A. Hartmaier, Data-oriented constitutive modeling of plasticity in metals Materials 13 1600 (2020) abstract
V. Mohles, 3-D front tracking model for interfaces with anisotropic energy Computational Materials Science 176 109534 (2020) abstract
R. Halver, J. H. Meinke, G. Sutmann, Kokkos implementation of an Ewald Coulomb solver and analysis of performance portability Journal of Parallel and Distributed Computing 138 48-54 (2020) abstract
S. Gao, M. A. 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) abstract
A. Stamminger, B. Ziebarth, M. Mrovec, et al. Fast diffusion mechanism in Li4P2S6 via a concerted process of interstitial Li ions RSC Advances 10 10715-10722 (2020) abstract
H. I. Sözen, T. Hickel, J. Neugebauer, Impact of magnetism on the phase stability of rare-earth based hard magnetic materials Calphad 68 101731 (2020) abstract
N. H. 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) abstract
L. Banko, Y. Lysogorskiy, D. Grochla, et al. Predicting structure zone diagrams for thin film synthesis by generative machine learning Communications Materials 1 15 (2020) abstract
R. Halver, J. Meinke, G. Sutmann, Examining performance portability with Kokkos for an Ewald sum Coulomb solver Parallel Processing and Applied Mathematics SPRINGER INTERNATIONAL PUBLISHING 12044 35-45 (2020) abstract
P. Wang, T. Hammerschmidt, U. R. Kattner, et al. Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system Calphad 68 101729 (2020) abstract
R. Hubek, M. Seleznev, I. Binkowski, et al. Intrinsic heterogeneity of shear banding: hints from diffusion and relaxation measurements of Co micro-alloyed PdNiP-based glass Journal of Applied Physics 127 115109 (2020) abstract
A. S. Everhardt, T. Denneulin, A. Grünebohm, et al. Temperature-independent giant dielectric response in transitional BaTiO3 thin films Applied Physics Reviews 7 011402 (2020) abstract
J. Reiser, A. Hartmaier, Elucidating the dual role of grain boundaries as dislocation sources and obstacles and its impact on toughness and brittle-to-ductile transition Scientific Reports 10 2739 (2020) abstract
A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, et al. Kanapy: synthetic polycrystalline microstructure generator with geometry and texture Zenodo Repository (2020) abstract
M. Shahmardani Firouzjah, N. Vajragupta, A. Hartmaier, Robust optimization scheme for inverse method for crystal plasticity model parametrization Materials 13 735 (2020) abstract
J. Kundin, I. Steinbach, Quantum-phase-field: from the Broglie–Bohm double-solution program to doublon networks Zeitschrift für Naturforschung 75 155-170 (2020) abstract
Z. Xu, F. Fang, L. Liu, et al. Nanocutting mechanism of 6H-SiC investigated by scanning electron microscope online observation and stress-assisted and ion implant-assisted approaches The International Journal of Advanced Manufacturing Technology 106 3869–3880 (2020) abstract
A. Biswas, N. Vajragupta, R. Hielscher, et al. Optimized reconstruction of the crystallographic orientation density function based on a reduced set of orientations Journal of Applied Crystallography 53 178-187 (2020) abstract
M. U. Shoaib, Sustainable secondary packaging materials: tribology and wear Master Thesis Ruhr Universität Bochum abstract
N. Kusampudi, Using machine learning and data-driven approaches to predict damage initiation in dual-phase steel Master Thesis Ruhr-Universität Bochum abstract
A. N. C. Ladines, T. Hammerschmidt, R. Drautz, BOPcat software package for the construction and testing of tight-binding models and bond-order potentials Computational Materials Science 173 109455 (2020) abstract
Z. Wang, J. Zhang, G. Li, et al. Towards an understanding of grain boundary step in diamond cutting of polycrystalline copper Journal of Materials Processing Technology 276 116400 (2020) abstract
K. P. Ganesan, Effect of grain boundary diffusion on the grain growth on ceramic matrix composites Master Thesis Ruhr-Univesität Bochum abstract
A. O. Larin, A. Nominé, E. I. Ageev, et al. Plasmonic nanosponges filled with silicon for enhanced white light emission Nanoscale 12 1013-1021 (2020) abstract
M. A. Ali, J. V. Görler, I. Steinbach, Role of coherency loss on rafting behavior of Ni-based superalloys Computational Materials Science 171 109279 (2020) abstract
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) abstract
S. E. Restrepo, M. Mrovec, A. T. Paxton, Density functional theory calculations of iron - vanadium carbide interfaces and the effect of hydrogen International Journal of Hydrogen Energy 45 2382-2389 (2020) abstract
O. Mirzakhmedov, Inverse method for determining the flow curve of steels from indentation test Master Thesis Ruhr-Universität Bochum abstract
S. Schulz, G. Sutmann, A consistent boundary method for the material point method – using image particles to reduce boundary artefacts Particles 2019 522-533 (2020) abstract
S. Mu, R. J. Olsen, B. Dutta, et al. Unfolding the complexity of phonon quasi-particle physics in disordered materials npj Computational Materials 6 4 (2020) abstract
A. Jana, S. Sridar, S. G. Fries, et al. Thermodynamic modelling of the Ni–Zr system Intermetallics 116 106640 (2020) abstract
D. Smirnova, S. Starikov, G. Díaz Leines, et al. Atomistic description of self-diffusion in molybdenum: a comparative theoretical study of non-Arrhenius behavior Physical Review Materials 4 013605 (2020) abstract
M. R. Hassani, M. 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) abstract
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