Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys
This work is devoted to the development and comprehensive validation of a new interatomic potential for bcc and hcp refractory alloys based on the W Mo Nb Ta Zr Ti system. The presented model allows the simulation of various structural transformations, as well as the behavior of crystal defects in several of the phases observed in this system. The classical form of the potential enables simulations of atomic systems comprising up to 1 0 8 atoms for durations longer than a million time steps using a routine computational setting. The wide applicability of the developed model is demonstrated by the example of studying phase transformations in Ti Nb alloys and the properties of defects in Laves phases.
Authors
- Sang-Hyeok Lee (ORCID: https://orcid.org/0000-0003-2201-9223)
- Zhuocheng Xie (ORCID: https://orcid.org/0000-0001-6580-2555)
- Petr Grigorev (ORCID: https://orcid.org/0000-0002-6409-9092)
- Sergey Starikov (ORCID: https://orcid.org/0000-0002-9112-6033)
- Pär A.T. Olsson (ORCID: https://orcid.org/0000-0002-7606-1673)
Institutions
- Université Claude Bernard Lyon 1 (FR)
- Centre National de la Recherche Scientifique (FR)
- Malmö University (SE)
- Lund University (SE)
- Matériaux Ingénierie et Science (FR)
- Institut National des Sciences Appliquées de Lyon (FR)
- RWTH Aachen University (DE)
- Ruhr University Bochum (DE)
Publication Details
- Journal
- Computational Materials Science
- Published
- 2025-11-07
- DOI
- https://doi.org/10.1016/j.commatsci.2025.114369
- Primary Topic
- Titanium Alloys Microstructure and Properties
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Deutsche Forschungsgemeinschaft
- Linköpings Universitet
- Vetenskapsrådet
- RWTH Aachen University
- Grand Équipement National De Calcul Intensif
- National Supercomputer Centre, Linköpings Universitet