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2021
- M. Grabowski. Atomistic simulations of vacancy mobility in the γ–phase of Ni-based superalloys. PhD Thesis, Ruhr-Universität Bochum, (2021)
- S. Menon, Y. Lysogorskiy, J. Rogal et al. Automated free-energy calculation from atomistic simulations. Physical Review Materials, 5, 103801, (2021)
- S. Kumtamukkula. Exploring deep generative modeling approaches with 2D to 3D polycrystalline icrostructures generation. Master Thesis, Ruhr-Univerisität Bochum, (2021)
- S. Starikov, D. Smirnova. Optimized interatomic potential for atomistic simulation of Zr-Nb alloy. Computational Materials Science, 197, 110581, (2021)
- L. Romaner, T. Pradhan, A. Kholtobina et al. Theoretical investigation of the 70.5 mixed dislocations in body-centered cubic transition metals. Acta Materialia, 217, 117154, (2021)
- 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)
- 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)
- 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)
- A. Ferrari, Y. Lysogorskiy, R. Drautz. Design of refractory compositionally complex alloys with optimal mechanical properties. Physical Review Materials, 5, 063606, (2021)
- 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)
- S. Syubaev, E. Mitsai, S. Starikov et al. Laser-printed hemispherical silicon Mie resonators. Optics Letters, 46, 2304-2307, (2021)
- P. Maffettone, L. Banko, P. Cui et al. Crystallography companion agent for high-throughput materials discovery. Nature Computational Science, 1, 290-297, (2021)
- J. Jenke, A. 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)
- M. Hassan. Influence of W-concentration on creep-behavior and phase stability in polycrystalline Ni-based superalloys. Master Thesis, Ruhr-Universität Bochum, (2021)
- 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)