A Modified Embedded-Atom Potential for Fe-Cr-Si Alloys

We
developed a modified embedded atom method (MEAM) potential for
Fe-Cr-Si ternary systems. These alloys have superior corrosion and
crack resistance, making them candidate materials for several engineering
applications such as accident-tolerant fuel cladding. We used a multiobjective
optimization approach to match Fe-Cr-Si’s elastic constants,
ground-state energies, and structural parameters with ab initio calculations.
The potential has been parameterized by fitting to a set of literature
values obtained using density functional theory (DFT) or experimental
studies. The developed potential was used in molecular dynamics (MD)
simulations to extract mechanical and thermal properties. We obtained
the calculated elastic constants for Fe-Cr-Si binary interactions
using the proposed potential, agreeing with ab initio calculations.
Our calculated self-diffusion coefficient values and defect formation
energy using this potential are in good agreement with the previous
literature. Therefore, the developed potential can investigate the
fundamental behaviors on an atomic scale under harsh conditions like
elevated temperature and irradiation.