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2019
- 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)
- N. Wang. Atomistic modelling and simulations of magnetic transition metals. PhD Thesis, Ruhr-Univesität Bochum, (2019)
- A. Ferrari. Atomistic understanding and design of Ti-Ta-based shape memory alloys. PhD Thesis, Ruhr-Universität Bochum, (2019)
- R. Drautz. Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials. Physical Review B, 100, 249901, (2019)
- 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)
- J. Rogal, E. Schneider, M. Tuckerman. Neural-network-based path collective variables for enhanced sampling of phase transformations. Physical Review Letters, 123, 245701, (2019)
- A. Ferrari, M. 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- D. Sangiovanni, J. Klarbring, D. Smirnova et al. Superioniclike diffusion in an elemental crystal: bcc titanium. Physical Review Letters, 123, 105501, (2019)
- 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)
- 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)
- 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)
- J. Janssen, S. Surendralal, Y. Lysogorskiy et al. Pyiron: an integrated development environment for computational materials science. Computational Materials Science, 163, 24-36, (2019)
- J. Jenke. Automated parametrization and validation of simplified models of the interatomic interaction. PhD Thesis, Ruhr-Universität Bochum, (2019)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- P. Wang, J. Koßmann, U. R. Kattner et al. Thermodynamic assessment of the Co-Ta system. Calphad, 64, 205-212, (2019)
- A. Ferrari, D. Sangiovanni, J. Rogal et al. First-principles characterization of reversible martensitic transformations. Physical Review B, 99, 094107, (2019)
- 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)
- 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)
- R. Drautz. Atomic cluster expansion for accurate and transferable interatomic potentials. Physical Review B, 99, 014104, (2019)
- 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)