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Title: First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy

Abstract

We report the results of ab initio calculations of a novel NiFeMnCr high entropy alloy (HEA) with potential applications as a high performance structural material. The bulk and defect property variations due to chemical disordering and magnetic frustration have been studied using both supercell and coherent potential approximation-based techniques. While magnetic frustration due to the presence of multiple 3d transition metals can severely affect the accuracy of vacancy formation energy in first-principles calculations, this effect should be suppressed at intermediate and high temperatures. An efficient approach to evaluate the chemical potential in HEA is constructed and implemented. Vacancy formation energies are computed based on the chemical potential. The statistical distribution of formation energies is weakly dependent upon the chemical identity of the vacancy. On the other hand, the calculated vacancy migration energies show that Fe is more likely to have a large migration barrier than Cr, Mn, or Ni. Finally, atomic-level stresses are computed. A qualitative model to explain the elemental segregation trend in HEA is built upon the atomic-level stress calculation results and provides a reasonable qualitative agreement with ion irradiation experimental data of a NiFeMnCr HEA.

Authors:
 [1];  [2];  [2];  [2];  [3];  [2];  [3]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); UT-Battelle, Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1528934
Alternate Identifier(s):
OSTI ID: 1507603
Grant/Contract Number:  
AC05-00OR22725; SC0006661; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 125; Journal Issue: 15; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Li, Congyi, Yin, Junqi, Odbadrakh, Khorgolkhuu, Sales, Brian C., Zinkle, Steven J., Stocks, G. Malcolm, and Wirth, Brian D. First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy. United States: N. p., 2019. Web. doi:10.1063/1.5086172.
Li, Congyi, Yin, Junqi, Odbadrakh, Khorgolkhuu, Sales, Brian C., Zinkle, Steven J., Stocks, G. Malcolm, & Wirth, Brian D. First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy. United States. doi:10.1063/1.5086172.
Li, Congyi, Yin, Junqi, Odbadrakh, Khorgolkhuu, Sales, Brian C., Zinkle, Steven J., Stocks, G. Malcolm, and Wirth, Brian D. Thu . "First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy". United States. doi:10.1063/1.5086172. https://www.osti.gov/servlets/purl/1528934.
@article{osti_1528934,
title = {First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy},
author = {Li, Congyi and Yin, Junqi and Odbadrakh, Khorgolkhuu and Sales, Brian C. and Zinkle, Steven J. and Stocks, G. Malcolm and Wirth, Brian D.},
abstractNote = {We report the results of ab initio calculations of a novel NiFeMnCr high entropy alloy (HEA) with potential applications as a high performance structural material. The bulk and defect property variations due to chemical disordering and magnetic frustration have been studied using both supercell and coherent potential approximation-based techniques. While magnetic frustration due to the presence of multiple 3d transition metals can severely affect the accuracy of vacancy formation energy in first-principles calculations, this effect should be suppressed at intermediate and high temperatures. An efficient approach to evaluate the chemical potential in HEA is constructed and implemented. Vacancy formation energies are computed based on the chemical potential. The statistical distribution of formation energies is weakly dependent upon the chemical identity of the vacancy. On the other hand, the calculated vacancy migration energies show that Fe is more likely to have a large migration barrier than Cr, Mn, or Ni. Finally, atomic-level stresses are computed. A qualitative model to explain the elemental segregation trend in HEA is built upon the atomic-level stress calculation results and provides a reasonable qualitative agreement with ion irradiation experimental data of a NiFeMnCr HEA.},
doi = {10.1063/1.5086172},
journal = {Journal of Applied Physics},
number = 15,
volume = 125,
place = {United States},
year = {2019},
month = {4}
}

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