A comprehensive first-principles study of the effects of the exchange-correlation functional and magnetism on defect and diffusion properties of the CoCrNi medium-entropy alloy

Lafferty, Christopher R.; Liaw, Peter K.; Hargather, Chelsey Zacherl

doi:10.1016/j.mtcomm.2025.114609

Title: A comprehensive first-principles study of the effects of the exchange-correlation functional and magnetism on defect and diffusion properties of the CoCrNi medium-entropy alloy

Journal Article · Sat Jan 03 00:00:00 UTC 2026 · Materials Today Communications

DOI: https://doi.org/10.1016/j.mtcomm.2025.114609 · OSTI ID:3013792

Lafferty, Christopher R. ^[1]; Liaw, Peter K. ^[2];

^[3]

New Mexico Institute of Mining and Technology, Socorro, NM (United States)
Univ. of Tennessee, Knoxville, TN (United States)
New Mexico Institute of Mining and Technology, Socorro, NM (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

The present work is a novel, systematic study of the effect of density functional theory input parameters on the vacancy formation energy (VFE), migration barrier for diffusion, and electronic structure for each element in the CoCrNi medium-entropy alloy (MEA). In particular, the novelties include: (1) calculating the aforementioned properties of Co, Cr, or Ni, in the CoCrNi MEA using magnetic and non-magnetic states, and two versions of the generalized gradient approximation: Perdew, Burke, and Ernzerhof (PBE) and the PBE version for solids (PBEsol), and (2) a detailed comparison of 0 K activation energy to experimental creep activation energies. First-principles calculations at 0 K are performed using the Vienna ab-initio simulation package. Special quasirandom structures (SQS) and Widom-type substitution are employed. For each element, Co, Cr, or Ni, non-magnetic calculations result in a higher VFE and larger range of calculated values for the configurations studied. The averaged migration barrier is the highest for Co in the CoCrNi for three of four sets of calculation parameters in the configurations studied. Finally, the results indicate that the average 0 K activation energy for diffusion makes up 70–80% of the experimental creep activation energy, depending on the exchange-correlation functional employed.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: National Science Foundation (NSF); US Air Force Office of Scientific Research (AFOSR); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001; NA0003988

OSTI ID:: 3013792

Report Number(s):: LA-UR--24-31471; 10.1016/j.mtcomm.2025.114609

Journal Information:: Materials Today Communications, Journal Name: Materials Today Communications Vol. 50; ISSN 2352-4928

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
activation energy
diffusion
first-principles calculations
medium-entropy alloy
migration energy
vacancy formation energy

Title: A comprehensive first-principles study of the effects of the exchange-correlation functional and magnetism on defect and diffusion properties of the CoCrNi medium-entropy alloy

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