Publications
R. Drautz, Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials Physical Review B 100 249901 (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
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
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
N. Wang, Atomistic modelling and simulations of magnetic transition metals PhD Thesis Ruhr-Univesität Bochum 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
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
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
A. Karami, Mathematical description and numerical estimation of aging behavior of high temperature PCB resins Master Thesis Ruhr-Universität Bochum abstract
A. Ferrari, Atomistic understanding and design of Ti-Ta-based shape memory alloys PhD Thesis Ruhr-Universität Bochum 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. 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
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
R. Schiedung, Capillary driven effects in fluids and solids 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
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
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
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
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
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
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
G. Sutmann, Multi-level load balancing for parallel particle simulations Particles 2019 80-92 (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
H. Hijar, R. Halver, G. Sutmann, Spontaneous fluctuations in mesoscopic simulations of nematic liquid crystals Fluctuation and Noise Letters 18 1950011 (2019) abstract
W. Amin, M. A. 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) abstract
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) 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
X. Huang, R. Janisch, Partitioning of interstitial segregants during decohesion: a DFT case study of the Σ3 symmetric tilt grain boundary in ferritic steel Materials 12 2971 (2019) abstract
B. J. Schaefer, P. Sonnweber-Ribic, A. Hartmaier, Micromechanical modelling of the influence of strain ratio on fatigue crack initiation in a martensitic steel Materials 12 2852 (2019) abstract
C. Wang, M. A. 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) abstract
D. Reimann, K. C. Nidadavolu, H. u. Hassan, et al. Modeling macroscopic material behavior with machine learning algorithms trained by micromechanical simulations Frontiers in Materials 6 181 (2019) abstract
O. Shchyglo, G. Du, J. K. Engels, et al. Phase-field simulation of martensite microstructure in low-carbon steel Acta Materialia 175 415-425 (2019) abstract
L. Liu, Z. Xu, D. Tian, et al. MD simulation of stress-assisted nanometric cutting mechanism of 3C silicon carbide Industrial Lubrication and Tribology 71 686-691 (2019) abstract
M. R. Hassani, Shear banding in amorphous solids: from correlations of local plastic deformation to percolating shear bands, a molecular dynamics study PhD Thesis Faculty of mechanical engineering, Ruhr-Universität Bochum, Germany abstract
A. Biswas, M. R. G. Prasad, N. Vajragupta, et al. Influence of microstructural features on the strain hardening behavior of additively manufactured metallic components Advanced Engineering Materials 21 1900275 (2019) abstract
Z. Wang, H. Zhang, Z. Li, et al. Crystal plasticity finite element simulation and experiment investigation of nanoscratching of single crystalline copper Wear 430-431 100-107 (2019) abstract
K. Reuther, S. Hubig, I. Steinbach, et al. Solute trapping in non-equilibrium solidification: a comparative model study Materialia 6 100256 (2019) abstract
M. Uddagiri, Modeling of solidification microstructure to predict CET (columnar to equiaxed transition) in continuously cast steels Master Thesis abstract
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) abstract
A. Sutton, R. Drautz, V. Vitek, Biographical memoirs of fellows of the royal society David Godfrey Pettifor. 9 March 1945—16 October 2017 66 20180038 (2019) abstract
J. Janssen, S. Surendralal, Y. Lysogorskiy, et al. Pyiron: an integrated development environment for computational materials science Computational Materials Science 163 24-36 (2019) abstract
S. Gao, Z. Yang, M. Grabowski, et al. Influence of excess volumes induced by Re and W on dislocation motion and creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study Metals 9 637 (2019) abstract
H. M. Sajjad, S. Hanke, Sedat Güler , et al. Modelling cyclic behaviour of martensitic steel with J2 plasticity and crystal plasticity Journal of Materials MDPI 12 1767 (2019) abstract
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) abstract
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) abstract
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) abstract
J. Jenke, Automated parametrization and validation of simplified models of the interatomic interaction PhD Thesis Ruhr-Universität Bochum abstract
T. Kalfhaus, M. Schneider, B. Ruttert, et al. Repair of Ni-based single-crystal superalloys using vacuum plasma spray Materials and Design 168 107656 (2019) abstract
C. Meid, M. Eggeler, P. Watermeyer, et al. Stress-induced formation of TCP phases during high temperature low cycle fatigue loading of the single-crystal Ni-base superalloy ERBO/1 Acta Materialia 168 343-352 (2019) abstract
A. Ferrari, P. Kadletz, T. Chakraborty, et al. Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys Shape Memory and Superelasticity 5 6-15 (2019) abstract
N. Wang, T. Hammerschmidt, J. Rogal, et al. Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion Physical Review B 99 094402 (2019) abstract
S. Rooein, Experimental analysis and micromechanical modeling of gas diffusion layers (GDL) for PEM fuel cell application Master Thesis MMM abstract
B. J. Schaefer, X. Song, P. Sonnweber-Ribic, et al. Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models Metals 9 368 (2019) abstract
A. P. A. Subramanyam, A. Azócar Guzmán, S. Vincent, et al. Ab initio study of the combined effects of alloying elements and H on grain boundary cohesion in ferritic steels Metals 9 291 (2019) abstract
P. Hallensleben, F. Scholz, P. Thome, et al. On crystal mosaicity in single crystal Ni-based superalloys Crystals 9 149 (2019) abstract
B. J. Schäfer, X. Song, P. Sonnweber-Ribic, et al. Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models Metals 9 368 (2019) abstract
P. Wang, J. Koßmann, U. R. Kattner, et al. Thermodynamic assessment of the Co-Ta system Calphad 64 205-212 (2019) abstract
D. Gaertner, K. Abrahams, J. Kottke, et al. Concentration-dependent atomic mobilities in FCC CoCrFeMnNi high-entropy alloys Acta Materialia 166 357-370 (2019) abstract
A. Ferrari, D. G. Sangiovanni, J. Rogal, et al. First-principles characterization of reversible martensitic transformations Physical Review B 99 094107 (2019) abstract
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, et al. Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP International Journal of High Performance Computing Applications 33 227-241 (2019) abstract
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) abstract
D. Sergeev, B. H. Reis, M. Ziegner, et al. Comprehensive analysis of thermodynamic properties of calcium nitrate J. Chem. Thermodynamics 134 187-194 (2019) abstract
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) abstract
D. Qiu, P. Zhao, C. Shen, et al. Predicting grain boundary structure and energy in BCC metals by integrated atomistic and phase-field modeling Acta Materialia 164 799-809 (2019) abstract
M. Afshar, F. Mao, H. Jiang, et al. Modelling of differential scanning calorimetry heating curves for precipitation and dissolution in an Al-Mg-Si alloy Computational Materials Science 158 235-242 (2019) abstract
T. Hammerschmidt, B. Seiser, M. Ford, et al. BOPfox program for tight-binding and analytic bond-order potential calculations Computer Physics Communications 235 221-233 (2019) abstract
U. H. Solanki, Influence of the process parameters on melt flow behavior in low pressure sand casting applying numerical and experimental method Master Thesis STKS abstract
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) abstract
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) abstract
J. Kottke, M. Laurent-Brocq, A. Fareed, et al. Tracer diffusion in the Ni-CoCrFeMn system: transition from a dilute solid solution to a high entropy alloy Scripta Materialia 159 94-98 (2019) abstract
C. Bonnekoh, U. Jäntsch, J. Hoffmann, et al. The brittle-to-ductile transition in cold rolled tungsten plates: impact of crystallographic texture, grain size and dislocation density on the transition temperature International Journal of Refractory Metals and Hard Materials 78 146-163 (2019) abstract
Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, et al. Transferability of interatomic potentials for molybdenum and silicon Modelling and Simulation in Materials Science and Engineering 27 025007 (2019) abstract
H. Ganesan, Highly parallel molecular dynamics/Monte Carlo coupling towards solutes segregation modeling PhD Thesis Ruhr-Universität Bochum abstract
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) abstract
Z. Wang, J. Zhang, Z. Xu, et al. Crystal plasticity finite element modeling and simulation of diamond cutting of polycrystalline copper Journal of Manufacturing Processes 38 187-195 (2019) abstract
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) abstract
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) abstract
R. Drautz, Atomic cluster expansion for accurate and transferable interatomic potentials Physical Review B 99 014104 (2019) abstract
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