A06 – Accurate and fast interatomic potentials for the simulation of defect phases
PI(s): Drautz, Ralf, Prof. Dr. (ICAMS, Ruhr-Universität Bochum)
SFB researchers: Bochkarev Anton, Dr. (ICAMS, Ruhr-Universität Bochum), Petrova, Anastasiia, Dr. (ICAMS, Ruhr-Universität Bochum), Yury Lysogorskiy, Dr. (ICAMS, Ruhr-Universität Bochum)
Project A06 focuses on the development of fast and accurate potentials for simulating defect phases and providing them to other projects, particularly project A02. Collaborations are also planned with A05, A07n, B04 and C05. The objectives of A06 include developing ACE parameterizations for Ni-Au, Ni-Cu and Ni-Nb, with a focus on Ni-based dilute alloys, as well as exploring intermetallics and Ni-H, Ni in contact with H2O and Ni-O. This involves utilizing various methods from modeling and simulation, such as creating a comprehensive DFT reference database for parameterization and validation of ACE, as well as extensive validation and application of ACE for simulating defect phases.
Publications:
[1] W. Luo, C. Gasper, S. Zhang, P. L. Sun, N. Ulumuddin, A. Petrova, Y. Lysogorskiy, R. Drautz, Z. Xie, S. Korte-Kerzel (2024) Origins of limited non-basal plasticity in the μ-phase at room temperature, arXiv preprint arXiv:2308.08931 – DOI: doi.org/10.48550/arXiv.2308.08931
[2] Y. Lysogorskiy, A. Bochkarev, M. Mrovec and R. Drautz (2023) Active learning strategies for atomic cluster expansion models, PRM 7(4) 043801 – DOI: doi.org/10.1103/PhysRevMaterials.7.043801
[3] A. Bochkarev, Y. Lysogorskiy, S. Menon, M. Qamar, M. Mrovec and R. Drautz (2022) Efficient parametrization of the atomic cluster expansion, PRM 6(1) 013804 –DOI: doi.org/10.1103/PhysRevMaterials.6.013804
[4] Y. Lysogorskiy, C. v. d. Oord, A. Bochkarev, S. Menon, M. Rinaldi, T. Hammerschmidt, M. Mrovec, A. Thompson, G. Csányi, C. Ortner and R. Drautz (2021) Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon, npj Comp. Mat. 7(1), pp.1-12 – DOI: doi.org/10.1038/s41524-021-00559-9
[5] R. Drautz (2019) Atomic cluster expansion for accurate and transferable interatomic potentials. PRB, 99(1), 014104 – DOI: doi.org/10.1103/PhysRevB.99.014104