Just another WordPress site - Ruhr-Universität Bochum
2020
- 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)
- O. Hedge, M. Grabowski, X. Zhang 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)
- M. A. Korneva, S. Starikov, A. P. Zhilyaev et al. Atomistic modeling of grain boundary migration in nickel. Advanced Engineering Materials, 22, 2000115, (2020)
- R. Drautz. From electrons to interatomic potentials for materials simulations. Topology, Entanglement, and Strong Correlations Modeling and Simulation, 10, Chapter 3, (2020)
- 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)
- D. Ivanova. Atomistic modelling of the interface between fcc and σ phases. Master Thesis, Ruhr-Universität Bochum, (2020)
- S. Amariamir. Combining active and transfer learning for data-guided search of new materials. Master Thesis, Ruhr-Universität Bochum, (2020)
- S. 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)
- A. Saxena. Machine learning the formation of defect phases in aluminium alloys. Master Thesis, Ruhr-Universität Bochum, (2020)
- X. Zhang, H. Wang, T. Hickel et al. Mechanism of collective interstitial ordering in Fe-C alloys. Nature Materials, 19, 849-854, (2020)
- R. Drautz. Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer. Physical Review B, 102, 024104, (2020)
- 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)
- 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)
- F. Okoro. Atomistic diffusion processes in Ni-based superalloys - model systems with up to four components. Master Thesis, Ruhr-Universität Bochum, (2020)
- 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)
- 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)
- S. Starikov, M. Mrovec, R. Drautz. Study of grain boundary self-diffusion in iron with different atomistic models. Acta Materialia, 188, 560-569, (2020)
- 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)
- 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)
- 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)
- A. 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)
- 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)
- 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)
- S. E. Restrepo, D. Di Stefano, M. Mrovec et al. Density functional theory calculations of iron - vanadium carbide interfaces and the effect of hydrogen. International Journal of Hydrogen Energy, 45, 2382-2389, (2020)
- A. Jana, S. Sridar, S. Fries et al. Thermodynamic modelling of the Ni–Zr system. Intermetallics, 116, 106640, (2020)