Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation
- 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.
- 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 Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE
- Grant/Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1543878
- Alternate ID(s):
- OSTI ID: 1470789
- Journal Information:
- Applied Physics Letters, Vol. 113, Issue 11; ISSN 0003-6951
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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