Development of machine learning potentials for Ce-Ti and Ce-Ta binary systems and studies of the liquid-solid interfaces

Abstract

In this study, we developed two moment tensor potentials for Ce-Ti and Ce-Ta systems. After that, molecular dynamics simulations were conducted to explore the solid-liquid interfaces and the wetting processes. Ti surfaces exhibit interfacial premelting, while Ta surfaces show excellent resistance to liquid Ce corrosion. Ce atoms form ordered layers analogous to that of the Ta surfaces. Moreover, intensive interfacial diffusion enables liquid Ce to fully wet both Ti surfaces, however, anisotropic wetting behavior is observed on Ta surfaces. These potentials pave the way for the further studies on the corrosion behavior of liquid Ce.