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First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy
- Source :
- Journal of Applied Physics. 125:155103
- Publication Year :
- 2019
- Publisher :
- AIP Publishing, 2019.
-
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.
- Subjects :
- 010302 applied physics
Materials science
Magnetic moment
Magnetism
media_common.quotation_subject
Alloy
General Physics and Astronomy
Frustration
Thermodynamics
02 engineering and technology
engineering.material
021001 nanoscience & nanotechnology
01 natural sciences
Ion
Ab initio quantum chemistry methods
Vacancy defect
0103 physical sciences
engineering
Coherent potential approximation
0210 nano-technology
media_common
Subjects
Details
- ISSN :
- 10897550 and 00218979
- Volume :
- 125
- Database :
- OpenAIRE
- Journal :
- Journal of Applied Physics
- Accession number :
- edsair.doi...........cbf6de2bb450e77c6e1ede66ac373230