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2020
A. Azócar Guzmán, J. Jeon, A. Hartmaier et al. Hydrogen embrittlement at cleavage planes and grain boundaries in bcc iron—revisiting the first-principles cohesive zone model. Materials, 13, 5785, (2020)
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)
W. Amin. Micromechanical modeling of metals using strain gradient crystal plsticity-coupled phase field model. PhD Thesis, Ruhr-Universität Bochum, (2020)
P. Ståhle, M. Shahmardani Firouzjah, S. Kao-Walter. On buckling and fracture of thin elastic-plastic foils. Procedia Structural Integrity, 28, 2065-2071, (2020)
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)
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)
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)
M. Stricker, W. A. Curtin. Prismatic slip in Magnesium. Journal of Physical Chemistry C, 124, 27230-27240, (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)
Q. Ali. Ab initio informed Monte Carlo simulation for magnetic and thermodynamic properties of rare earth based alloys. Master Thesis, Ruhr-Universität Bochum, (2020)
M. Fathidoost. Accelerated exploration of microstructure-property-relation in composites via feature-based and voxel-based machine learning techniques. Master Thesis, Ruhr-Universität Bochum, (2020)
A. Grünebohm, M. Marathe. Impact of domains on the orthorhombic-tetragonal transition of BaTiO3: an ab initio study. Physical Review Materials, 4, 114417, (2020)
S. Vakili, I. Steinbach, F. Varnik. Multi‑phase‑field simulation of microstructure evolution in metallic foams. Scientific Reports, 10, 19987, (2020)
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)
E. Norouzi. Analysis and application of machine learning approaches to identify parameters of a visco-plastic material model based on numerical and experimental data of copper. Master Thesis, Ruhr-Universität Bochum, (2020)
E. Norouzi. Analysis and application of machine learning aproaches to identify parameters of a visco-plastic material model based on numerical and experimental data of copper. Master Thesis, Ruhr-Universität Bochum, (2020)
O. Hedge, M. Grabowski, X. Zhang 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)
M. A. Korneva, S. Starikov, A. P. Zhilyaev et al. Atomistic modeling of grain boundary migration in nickel. Advanced Engineering Materials, 22, 2000115, (2020)
S. Mirgilani. Evaluation of the influence of material thickness on the relevant parameters for the generation of FEM material cards. Master Thesis, Ruhr Universität Bochum, (2020)
A. Chauniyal, R. Janisch. Influence of lattice misfit on the deformation behaviour of α2/γ lamellae in TiAl alloys. Materials Science and Engineering: A, 796, 140053, (2020)
M. Stricker, B. Yin, E. Mak et al. Machine learning for metallurgy II. A neural-network potential for magnesium. Physical Review Materials, 4, 103602, (2020)
E. Mahmoudinezhad Zirdehi. Shape memory polymers and effects of chemo-mechanical coupling: a molecular dynamic study. PhD Thesis, Ruhr Universität Bochum, (2020)
Y. Schneider, U. Weber, W. Wasserbäch et al. A numerical method for the generation of hierarchical Poisson Voronoi microstructures applied in micromechanical finite element simulations—part I: method. Computational Mechanics, 66, 651–667, (2020)
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)
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. Drautz. From electrons to interatomic potentials for materials simulations. Topology, Entanglement, and Strong Correlations Modeling and Simulation, 10, Chapter 3, (2020)
A. Biswas. Micromechanical modeling of mechanical behavior of additively manufactured components. PhD Thesis, Ruhr-Universität Bochum, (2020)
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)
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)
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)
H. Sajjad. Constitutive modeling of cyclic plasticity and parameter assessment by inverse methods. PhD 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)
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)
A. Saxena. Machine learning the formation of defect phases in aluminium alloys. Master Thesis, Ruhr-Universität Bochum, (2020)
X. Zhang, H. Wang, T. Hickel et al. Mechanism of collective interstitial ordering in Fe-C alloys. Nature Materials, 19, 849-854, (2020)
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)
P. Ghaemmaghamifardaraghi. Phase stability in Al16 G21-x Fe21 Co21 Ni21 Mox compositionally complex alloys. Master Thesis, Ruhr-Universität Bochum, (2020)
U. Rehman. The effect of Vanadium on the microstructure and mechanical properties of micro-alloyed steel. Master Thesis, Ruhr-Universität Bochum, (2020)
Aslam Ahmed. Thermodynamics of binary alloys at atomistic scale. 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)
R. Drautz. Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer. Physical Review B, 102, 024104, (2020)
H. Sajjad, H. 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)
M. Ahmed. Machine learning based prediction and optimization of mechanical properties in industrial manufacturing of steel. Master Thesis, Ruhr-Univesität Bochum, (2020)
B. Schaefer. Micromechanical modelling of fatigue crack initiation in the martensitic high-strength steel SAE 4150. PhD Thesis, Ruhr-Universität Bochum, (2020)
A. Ezeabasili. The influence of bond coat (BC) surface characteristics on the lifetime of thermal barrier coatings (TBCs). Master Thesis, Ruhr-Universität Bochum, (2020)
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)
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)
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)
S. Pemma. Detection of hydrogen in Ti/Mo carbides of steels: an atom probe study combined with atomistic simulation. Master Thesis, Ruhr Universität Bochum, (2020)
K. Abrahams. From atomic mobilities to multi-component interdiffusion simulations in solids: model development and automated data assessment. PhD Thesis, Ruhr Universität Bochum, (2020)
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)
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)
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)
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)
F. Okoro. Atomistic diffusion processes in Ni-based superalloys - model systems with up to four components. Master Thesis, Ruhr-Universität Bochum, (2020)
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)
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)
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)
M. Stratmann. Intergrated phase-field model with redistributation and long-range diffusion on sublattices. PhD Thesis, Ruhr-Univesität Bochum, (2020)
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)
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)
V. Mohles. 3-D front tracking model for interfaces with anisotropic energy. Computational Materials Science, 176, 109534, (2020)
A. Hartmaier. Data-oriented constitutive modeling of plasticity in metals. Materials, 13, 1600, (2020)
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)
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)
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)
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)
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)
S. Starikov, M. Mrovec, R. Drautz. Study of grain boundary self-diffusion in iron with different atomistic models. Acta Materialia, 188, 560-569, (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)
R. Halver, J. Meinke, G. Sutmann. Examining performance portability with Kokkos for an Ewald sum Coulomb solver. Parallel Processing and Applied Mathematics, 12044, 35-45, (2020)
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)
H. Sözen, T. Hickel, J. Neugebauer. Impact of magnetism on the phase stability of rare-earth based hard magnetic materials. Calphad, 68, 101731, (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)
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)
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)
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)
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)
A. 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)
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)
A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta et al. Kanapy: synthetic polycrystalline microstructure generator with geometry and texture. Zenodo Repository, (2020)
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)
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)
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. Shahmardani Firouzjah, N. Vajragupta, A. Hartmaier. Robust optimization scheme for inverse method for crystal plasticity model parametrization. Materials, 13, 735, (2020)
M. Shoaib. Sustainable secondary packaging materials: tribology and wear. Master Thesis, Ruhr Universität Bochum, (2020)
Z. Wang, J. Zhang, J. Zhang et al. Towards an understanding of grain boundary step in diamond cutting of polycrystalline copper. Journal of Materials Processing Technology, 276, 116400, (2020)
N. Kusampudi. Using machine learning and data-driven approaches to predict damage initiation in dual-phase steel. Master Thesis, Ruhr-Universität Bochum, (2020)
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)
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)
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S. E. Restrepo, D. Di Stefano, M. Mrovec et al. Density functional theory calculations of iron - vanadium carbide interfaces and the effect of hydrogen. International Journal of Hydrogen Energy, 45, 2382-2389, (2020)
K. P. Ganesan. Effect of grain boundary diffusion on the grain growth on ceramic matrix composites. Master Thesis, Ruhr-Univesität Bochum, (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)
O. Mirzakhmedov. Inverse method for determining the flow curve of steels from indentation test. Master Thesis, Ruhr-Universität Bochum, (2020)
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)
M. Ali, J. V. Görler, I. Steinbach. Role of coherency loss on rafting behavior of Ni-based superalloys. Computational Materials Science, 171, 109279, (2020)
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