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Atomistic Simulation of Mechanical Behaviour
We start with modelling intrinsic material properties related to chemical bonding but eventually concentrate on the role of crystal imperfections. The imperfections encompass fundamental crystal defects such as vacancies, dislocations, and grain boundaries in single-component crystalline materials as well as complex microstructural features such as semicoherent interfaces, precipitates, and secondary phases that constitute the microstructure of technologically important multi-phase and multi-component systems.
We are interested in materials with prototypical metallic and covalent chemical bonding as well as in those with mixed metallic-covalent or covalent-ionic character such as transition metals and their compounds, perovskite oxides, and carbon-based materials. The methods and models we employ span the whole atomistic modelling hierarchy from accurate first-principles methods through approximate electronic structure approaches to novel interatomic potentials. Recently, we have focused on the development and application of atomic cluster expansion (ACE) models that can reach the accuracy and transferability of electronic structure methods while remaining highly computationally efficient and applicable in large-scale atomistic simulations. We also integrate atomistic simulations and mesoscale techniques (DDD, kMC), phenomenological and continuum theories as well as experiments.
- Interatomic potentials
- Transition metals and their compounds
- Crystal defects and imperfections
- Hydrogen embrittlement
- 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)
- A. Bochkarev, Y. Lysogorskiy, S. Menon et al. Efficient parametrization of the atomic cluster expansion. Physical Review Materials, 6, 013804, (2022)
- 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)