Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation

High-entropy alloys (HEAs) are an emerging class of advanced structural alloys under extensive research; yet, the properties of the liquid states of these materials, which are relevant to their processing, have been far less explored. In this work, we utilize ab initio molecular dynamics simulations to investigate the melt properties of a representative HEA—the Cantor alloy—and its derivatives: CrMnFeCoNi, CrFeCoNi, and CrCoNi. The atomic dynamics of these melts at various temperatures are investigated, specifically to analyze their electronic and atomic structures, including charge transfer, pair distribution functions, and short-range order. Results are compared with existing information for the liquids of metallic glasses, which also typically contain multiple principal elements, but retain the amorphous state under moderate to fast cooling rates. The present results provide insights into the structural and bonding factors favoring solidification to single-phase solid solutions in HEAs.