Computational modeling of high entropy alloys (HEA) is challenging given the scalability issues of Density functional theory (DFT) and the non-availability of Interatomic potentials (IP) for molecular dynamics simulations (MD). This work presents a computationally efficient IP for modeling complex elemental interactions present in HEAs. The proposed random features-based IP can accurately model melting behaviour along with various process-related defects. The disordering of atoms during the melting process was simulated. Predicted atomic forces are within 0.08 eV/\unicodexC5 of corresponding DFT forces. MD simulations predictions of mechanical and thermal properties are within 7% of the DFT values. High-temperature self-diffusion in the alloy system was investigated using the IP. A novel sparse model is also proposed which reduces the computational cost by 94% without compromising on the force prediction accuracy.
@article{arxiv.2302.06844,
title = {Sparse random Fourier features based interatomic potentials for high entropy alloys},
author = {Gurjot Dhaliwal and Abu Anand and Prasanth B. Nair and Chandra Veer Singh},
journal= {arXiv preprint arXiv:2302.06844},
year = {2023}
}