Publications
S. Li, N. Vajragupta, A. Biswas, et al. Effect of microstructure heterogeneity on the mechanical properties of friction stir welded reduced activation ferritic/martensitic steel Scripta Materialia 207 114306 (2022) abstract
Y. A. Genenko, M.-H. Zhang, I. S. Vorotiahin, et al. Multistep stochastic mechanism of polarization reversal in orthorhombic ferroelectrics Physical Review B 104 184106-184115 (2021) abstract
I. Sravani Dandu, Identification of mechanical properties from incremental indentation test Master Thesis Ruhr Universität Bochum abstract
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 1 1-18 (2021) abstract
M. Shahmardani Firouzjah, A. Hartmaier, Constitutive modeling of cyclic plasticity at elevated temperatures for a nickel-based superalloy International Journal of Fatigue 151 106353 (2021) abstract
S. Menon, Y. Lysogorskiy, J. Rogal, et al. Automated free-energy calculation from atomistic simulations Phys. Rev. Materials 5 103801 (2021) abstract
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 1-12 (2021) abstract
D. Gunasegaram, I. Steinbach, Modelling of microstructure formation in metal additive manufacturing: Recent progress, research gaps and perspectives Metals 11 1425 (2021) abstract
T. Hammerschmidt, J. Rogal, E. Bitzek, et al. Atomic-scale modeling of superalloys Nickel Base Single Crystals Across Length Scales ELSEVIER 341-360 (2021) abstract
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) abstract
S. Starikov, D. Smirnova, Optimized interatomic potential for atomistic simulation of Zr-Nb alloy Computational Materials Science 197 110581 (2021) abstract
A. Chauniyal, G. Dehm, R. Janisch, On the role of pre-existing defects in influencing hardness in nanoscale indentations—insights from atomistic simulations Journal of Mechanics and Physics of Solids 154 104511 (2021) abstract
Oswal, Abhishek, Design and development of complex stressed polymer-metal hybrid structures Master Thesis TU Dortmund University abstract
A. Neogi, H. Askari, N. Abdolrahim, Elastic and plastic deformation behavior of helium nano-bubbled single crystal copper: An atomistic simulation study Journal of Nuclear Materials 552 152988 (2021) abstract
N. Volz, F. Xue, C. H. Zenk, et al. Understanding creep of a single-crystalline Co-Al-W-Ta superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy Acta Materialia 214 117019 (2021) abstract
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) abstract
J. Schmidt, Prediction of Yld2004-18p anisotropic coefficients using ML methods Master Thesis Ruhr-Universität Bochum abstract
A. Neogi, R. Janisch, Twin-boundary assisted crack tip plasticity and toughening in lamellar γ -TiAl Acta Materialia 213 116924 (2021) abstract
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) abstract
P. Stoyanov, R. Merz, M. A. Stricker, et al. Achieving ultra-low friction with diamond/metal systems in extreme environments Materials 14 3791 (2021) abstract
S. Starikov, D. Smirnova, T. Pradhan, et al. Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models Physical Review Materials 5 063607 (2021) abstract
Y. Lysogorskiy, C. van der Oord, A. Bochkarev, et al. Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon npj Computational Materials 7 97 (2021) abstract
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 - - (2021) abstract
A. 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) abstract
A. Ferrari, Y. Lysogorskiy, R. Drautz, Design of refractory compositionally complex alloys with optimal mechanical properties Physical Review Materials 5 063606 (2021) abstract
S. Syubaev, E. Mitsai, S. Starikov, et al. Laser-printed hemispherical silicon Mie resonators Optics Letters 46 2304-2307 (2021) abstract
M. Ramaswamy Guru Prasad, A. Neogi, N. Vajragupta, et al. Influence of temperature on void collapse in single crystal nickel under hydrostatic compression Materials 14 2369 (2021) abstract
S. Lu, J. Zhang, Z. Li, et al. Cutting path-dependent machinability of SiCp/Al composite under multi-step ultra-precision diamond cutting Chinese Journal of Aeronautics 34 241-252 (2021) abstract
J. Kundin, H. Farhandi, K. P. 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) abstract
P. Maffettone, L. Banko, P. Cui, et al. Crystallography companion agent for high-throughput materials discovery Nature Computational Science 1 290-297 (2021) abstract
F. Musil, M. Veit, A. Goscinski, et al. Efficient implementation of atom-density representations The Journal of Chemical Physics 154 114109 (2021) abstract
M. M. Bruns, M. R. Hassani, F. Varnik, et al. Decelerated aging in metallic glasses by low temperature thermal cycling Physical Review Research 3 013234 (2021) abstract
J. Kundin, I. Steinbach, K. Abrahams, et al. Pair-exchange diffusion model for multicomponent alloys revisited Materialia 16 101047 (2021) abstract
X. Zhang, B. Mao, L. Mushongera, et al. Laser powder bed fusion of titanium aluminides: An investigation on site-specific microstructure evolution mechanism Materials and Design 201 109501 (2021) abstract
J. Jenke, A. N. C. Ladines, T. Hammerschmidt, et al. Tight-binding bond parameters for dimers across the periodic table from density-functional theory Physical Review Materials 5 023801 (2021) abstract
S. Iseni, M. Ramaswamy Guru Prasad, A. Hartmaier, et al. Micro-, macromechanical and aeroelastic investigation of glass-fiber based, lightweight turbomachinery components Asme Turbo Expo 2020: Power for land, sea and air 10A Structures and Dynamics (2021) abstract
L. Zhao, J. Zhang, J. Pfetzing-Micklich, et al. Depth-sensing ductile and brittle deformation in 3C-SiC under Berkovich nanoindentation Materials & Design 197 109223 (2021) abstract
M. Rinaldi, M. Mrovec, M. Fähnle, et al. Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations Physical Review B 104 064413 (2021) abstract
T. Kalfhaus, H. J. 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) abstract
J. Wu, Z. Wu, L. Liu, et al. MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing Journal of Materials Chemistry C 7 2258-2275 (2021) abstract
H. Dumlu, A. Marquardt, E. Mahmoudinezhad Zirdehi, et al. Non-monotonic effect of additive particle size on the glass transition in polymers Materials 14 481 (2021) abstract
L. Romaner, T. Pradhan, R. Drautz, et al. Theoretical investigation of the 70.5 mixed dislocations in body-centered cubic transition metals Acta Materialia 217 117154 (2021) abstract
L. Zhao, J. Zhang, A. Hartmaier, Atomistic investigation of machinability of monocrystalline 3C–SiC in elliptical vibration-assisted diamond cutting Ceramics International 47 2358-2366 (2021) abstract
E. Mahmoudinezhad Zirdehi, H. Dumlu, G. Eggeler, et al. On the size effect of additives in amorphous shape memory polymers Materials 14 327 (2021) abstract
M. A. Stricker, W. A. Curtin, Prismatic slip in Magnesium Journal of Physical Chemistry C 124 27230-27240 (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
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
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
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
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
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
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. Vakili, I. Steinbach, F. Varnik, Multi‑phase‑field simulation of microstructure evolution in metallic foams Scientific Reports 10 19987 (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
E. Mahmoudinezhad Zirdehi, Shape memory polymers and effects of chemo-mechanical coupling: a molecular dynamic study PhD Thesis Ruhr Universität Bochum 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
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
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
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
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
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
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
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
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
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
A. Saxena, Machine learning the formation of defect phases in aluminium alloys Master Thesis Ruhr-Universität Bochum 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
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
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
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
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
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
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
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
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
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
M. Stratmann, Intergrated phase-field model with redistributation and long-range diffusion on sublattices 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
F. O. Okoro, Atomistic diffusion processes in Ni-based superalloys - model systems with up to four components Master Thesis Ruhr-Universität Bochum 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
H. J. Schaar, Simulation of solidification on the macro- and microscale in context of Ni-based superalloys PhD Thesis Ruhr-Univesität Bochum 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
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
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
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
V. Mohles, 3-D front tracking model for interfaces with anisotropic energy Computational Materials Science 176 109534 (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
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
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
A. Hartmaier, Data-oriented constitutive modeling of plasticity in metals Materials 13 1600 (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
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
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
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
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
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
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
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
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. 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
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
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
M. Shahmardani Firouzjah, N. Vajragupta, A. Hartmaier, Robust optimization scheme for inverse method for crystal plasticity model parametrization Materials 13 735 (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
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. 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
M. U. Shoaib, Sustainable secondary packaging materials: tribology and wear Master Thesis Ruhr Universität Bochum abstract
A. Biswas, M. Ramaswamy Guru Prasad, N. Vajragupta, et al. Kanapy: synthetic polycrystalline microstructure generator with geometry and texture Zenodo Repository (2020) abstract
N. Kusampudi, Using machine learning and data-driven approaches to predict damage initiation in dual-phase steel Master Thesis Ruhr-Universität Bochum 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
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
M. Šlapáková, 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
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
O. Mirzakhmedov, Inverse method for determining the flow curve of steels from indentation test Master Thesis Ruhr-Universität Bochum abstract
A. Jana, S. Sridar, S. G. Fries, et al. Thermodynamic modelling of the Ni–Zr system Intermetallics 116 106640 (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
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
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
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
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. 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
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
N. Wang, Atomistic modelling and simulations of magnetic transition metals PhD Thesis Ruhr-Univesität Bochum abstract
Z. Wang, T. Sun, H. Zhang, et al. The interaction between grain boundary and tool geometry in nanocutting of a bi-crystal copper International Journal of Extreme Manufacturing 1 045001 (2019) abstract
J. Rogal, E. Schneider, M. Tuckerman, Neural-network-based path collective variables for enhanced sampling of phase transformations Physical Review Letters 123 245701 (2019) abstract
I. Lopez-Galilea, B. Ruttert, J. He, et al. Additive manufacturing of CMSX-4 Ni-base superalloy by selective laser melting: influence of processing parameters and heat treatment Additive Manufacturing 30 100874 (2019) abstract
A. Karami, Mathematical description and numerical estimation of aging behavior of high temperature PCB resins Master Thesis Ruhr-Universität Bochum abstract
R. Drautz, Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials Physical Review B 100 249901 (2019) abstract
A. Ferrari, Atomistic understanding and design of Ti-Ta-based shape memory alloys PhD Thesis Ruhr-Universität Bochum abstract
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) abstract
A. Ferrari, M. F. Schröder, Y. Lysogorskiy, et al. Phase transitions in titanium with an analytic bond-order potential Modelling and Simulation in Materials Science and Engineering 27 085008 (2019) abstract
S. Katnagallu, L. T. Stephenson, I. Mouton, et al. Imaging individual solute atoms at crystalline imperfections in metals New Journal of Physics 21 123020 (2019) abstract
D. Matschkal-Amberger, M. Kolb, S. Neumeier, et al. New flat-punch indentation creep testing approach for characterizing the local creep properties at high temperatures Materials & Design 183 108090 (2019) abstract
R. Schiedung, Capillary driven effects in fluids and solids PhD Thesis Ruhr-Universität Bochum abstract
J. K. Engels, An inverse analysis approach for parameterization of non-local crystal plasticity modeling using sphero-conical nanoindentation PhD Thesis Ruhr-Universität Bochum abstract
S. Menon, G. Díaz Leines, J. Rogal, Pyscal: a Python module for structural analysis of atomic environments Journal of Open Source Software 4 1824 (2019) abstract
M. R. Hassani, A. Lagogianni, F. Varnik, Probing the degree of heterogeneity within a shear band of a model glass Physical Review Letters 123 195502 (2019) abstract
M. Ramaswamy Guru Prasad, N. Vajragupta, A. Hartmaier, Kanapy: a Python package for generating complex synthetic polycrystalline microstructures Journal of Open Source Software 4 1732 (2019) abstract
A. Stamminger, B. Ziebarth, M. Mrovec, et al. Ionic conductivity and its dependence on structural disorder in halogenated argyrodites Li6PS5X (X = Br, Cl, I) Chemistry of Materials 31 8673-8678 (2019) abstract
B. J. Schaefer, P. Sonnweber-Ribic, H. u. Hassan, et al. Micromechanical modeling of fatigue crack nucleation around non-metallic inclusions in martensitic high-strength steels Metals 9 1258 (2019) abstract
Y. Ikeda, I. Tanaka, J. Neugebauer, et al. Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy Physical Review Letters 3 113603 (2019) abstract
C. Sutton, L. M. Ghiringhelli, T. Yamamoto, et al. Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition npj Computational Materials 5 111 (2019) abstract
A. Ferrari, A. Paulsen, D. Langenkämper, et al. Discovery of omega-free high-temperature Ti-Ta-X shape memory alloys from first principles calculations Physical Review Materials 3 103605 (2019) abstract
A. Ferrari, A. Paulsen, D. Langenkämper, et al. Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations Physical Review Materials 3 103605 (2019) abstract
J. K. Engels, N. Vajragupta, A. Hartmaier, Parameterization of a non-local crystal plasticity model for tempered lath martensite using nanoindentation and inverse method Frontiers in Materials 6 247 (2019) abstract
M. Boeff, H. u. Hassan, A. Hartmaier, On the numerical modeling of nucleation and growth of microstructurally short cracks in polycrystals under cyclic loading Journal of Materials Research 34 3523-3534 (2019) abstract
G. Sutmann, Multi-level load balancing for parallel particle simulations Particles 2019 80-92 (2019) abstract
D. G. Sangiovanni, J. Klarbring, D. Smirnova, et al. Superioniclike diffusion in an elemental crystal: bcc titanium Physical Review Letters 123 105501 (2019) abstract
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A. Bialon, The iron-boron system : ordered structures and point defects PhD Thesis Ruhr-Universität Bochum abstract
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D. Medvedev, F. Varnik, I. Steinbach, Simulating mobile dendrites in a flow Procedia Computer Science 18 2512-2520 (2013) abstract
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V. N. S. Ganisetti, Multiscale modelling of the effect of oxygen on structure and cohesion of a symetric tilt grain boundary in molybdenum Master Thesis Ruhr-Universität Bochum, ICAMS, MMM, Bochum, Germany abstract
E. J. McEniry, R. Drautz, G. Madsen, Environmental tight-binding modelling of nickel and cobalt clusters Journal of Physics: Condensed Matter 25 115502 (2013) abstract
S. Bandaru, Oblique angle deposition of TiO2 thin films doped with Nb, W, Fe for solar water splitting Master Thesis Ruhr-Universität Bochum, Germany abstract
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) abstract
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M. Ford, Atomistic modelling of iron with magnetic analytic bond-order potentials PhD Thesis University of Oxford abstract
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A. Köster, Plastic deformation and phase transformation: constitutive description of transformation induced plasticity steels PhD Thesis Ruhr-University Bochum abstract
J. Drain, Development of magnetic bond-order potentials for Mn and Fe-Mn PhD Thesis University of Oxford abstract
G. Díaz Leines, Path-metadynamics: A computational study of conformational transitions in proteins. PhD Thesis University of Amsterdam abstract
M. O. Rahim, Untersuchungen zum Einfluss von Kohlen- und Sauerstoff-Verunreinigungen auf das Ermüdungsverhalten von pseudoelastischen NiTi-Formgedächtnislegierungen PhD Thesis Ruhr-Universität Bochum abstract
S. S. Ahmed, On multiscale aspects of fluid saturated porous media Master Thesis Mechanical Engineering, Ruhr-University Bochum, Germany; Mechanics, Statistics, Dynamics, TU Dortmund, Germany abstract
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J. Gehrmann, Transferable reduced TB models for elemental Si and N and binary Si-N systems PhD Thesis University of Oxford abstract
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C. Schwarze, Grain boundary motion of carbon nanotube reinforced aluminium Master Thesis Mechanical Engineering, Ruhr-University Bochum, Germany abstract
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