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

Ding, Jun; Asta, Mark; Ritchie, Robert O.

doi:10.1063/1.5045216

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

Journal Article · Fri Sep 14 00:00:00 EDT 2018 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.5045216· OSTI ID:1543878

^[1]; Asta, Mark ^[2]; ^[2]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering

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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543878

Alternate ID(s):: OSTI ID: 1470789

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 11 Vol. 113; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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