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2022
- M. Rinaldi. Modelling magnetism from the electronic structure to continuum for iron and its alloys. PhD Thesis, Ruhr-Univerisität Bochum, (2022)
- A. Bochkarev, Y. Lysogorskiy, C. Ortner et al. Multilayer atomic cluster expansion for semilocal interactions. Physical Review Research, 4, L042019, (2022)
- I. Pietka, R. Drautz, T. Hammerschmidt. strucscan: a lightweight Python-based framework for high-throughput material simulation. Journal of Open Source Software, 7, 4719, (2022)
- B. Xiao, Y. Lysogorskiy, A. Savan et al. Correlations of composition, structure, and hardness in the high-entropy alloy system Nb–Mo–Ta–W. High Entropy Alloys and Materials, 1, 1-22, (2022)
- S. Ramakers, A. Marusczyk, M. Amsler et al. Effects of thermal, elastic, and surface properties on the stability of SiC polytypes. Physical Review B, 106, 075201, (2022)
- M. Meischein, A. Garzón-Manjón, T. Hammerschmidt et al. Elemental (im-)miscibility determines phase formation of multinary nanoparticles co-sputtered in ionic liquids. Nanoscale Advances, 4, 3855–3869, (2022)
- M. Morales Cócera. Sampling equilibrium states in 2D Lennard-Jones systems with Boltzmann generators. Master Thesis, Ruhr-Universität Bochum, (2022)
- H. Kulik, T. Hammerschmidt, J. Schmidt et al. Roadmap on machine learning in electronic structure. Electronic Structure, 4, 023004, (2022)
- S. Starikov, D. Smirnova, T. Pradhan et al. Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system. Physical Review Materials, 6, 043604, (2022)
- I. Gordeev, L. Kolotova, S. Starikov. Formation of metastable aluminum silicide as intermediate stage of Al-Si alloy crystallization. Scripta Materialia, 210, 114481, (2022)
- T. Hammerschmidt, J. Rogal, E. Bitzek et al. Atomic-scale modeling of superalloys. Nickel base single crystals across length scales, 341-360, (2022)
- A. Bochkarev, Y. Lysogorskiy, S. Menon et al. Efficient parametrization of the atomic cluster expansion. Physical Review Materials, 6, 013804, (2022)