An Accurate and Efficient Machine-Learned Potential for SiC from Ambient to Extreme Environments

Abstract

Silicon carbide (SiC) polymorphs are widely employed as nuclear materials, mechanical components, and wide-bandgap semiconductors. The rapid advancement of SiC-based applications has been complemented by computational modeling studies, including both ab initio and classical atomistic approaches. In this work, we develop a computationally efficient and general-purpose machine-learned interatomic potential (ML-IAP) capable of multimillion-atom molecular dynamics simulations over microsecond timescales. Using the ML-IAP, we systematically map the comprehensive pressure-temperature phase diagram and the threshold displacement energy distributions for the 2H and 3C polymorphs. Across a comprehensive benchmark covering conditions from ambient to extreme, including high-pressure/high-temperature states and high-energy cascade damage, tabGAP shows the best overall performance among ML and empirical IAPs.

13 pages, 7 figures; the supplementary material will be published with the final version of the paper