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Title: Electronic structure and atomic level complexity in Al 0.5TiZrPdCuNi high-entropy alloy in glass phase

Abstract

We present that high entropy alloys (HEAs), or concentrated solid solution alloys, are chemically complex metallic solid solutions in which five or more elements occupy the same crystallographic lattice sites with nearly equal compositions. The high degree of chemical disorder gives rise to considerable local lattice distortions, atomic-level stresses, and complex electronic structure, resulting in interesting properties. We calculated the electronic structure and the atomic-level stresses of Al xTi yZr yPd yCu yNi y, x = 0.5, y = 1 (Al 0.5TiZrPdCuNi) HEA in the glassy phase using the density functional theory (DFT) approach. We also briefly discuss the electronic structure in its crystalline phase. Whereas it has been reported recently that the crystalline phase of this HEA is obtained as a metastable phase during the crystallization of a glassy phase, the crystalline phase was found to be unstable at T = 0 in the DFT calculation. For this reason, we focus mainly on the glassy phase in this work. Lastly, the importance of charge transfer among elements on the atomic-level pressure and the role for atomic-level stresses to characterize the electronic and structural heterogeneity are discussed.

Authors:
ORCiD logo [1];  [2];  [2];  [3]; ORCiD logo [4]; ORCiD logo [5]
  1. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. National Univ. of Mongolia, Ulaanbaatar (Mongolia)
  3. Univ. of North Carolina, Asheville, NC (United States)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1561679
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 126; Journal Issue: 9; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Odbadrakh, Khorgolkhuu, Enkhtor, L., Amartaivan, Ts., Nicholson, D. M., Stocks, George M., and Egami, Takeshi. Electronic structure and atomic level complexity in Al0.5TiZrPdCuNi high-entropy alloy in glass phase. United States: N. p., 2019. Web. doi:10.1063/1.5110519.
Odbadrakh, Khorgolkhuu, Enkhtor, L., Amartaivan, Ts., Nicholson, D. M., Stocks, George M., & Egami, Takeshi. Electronic structure and atomic level complexity in Al0.5TiZrPdCuNi high-entropy alloy in glass phase. United States. doi:10.1063/1.5110519.
Odbadrakh, Khorgolkhuu, Enkhtor, L., Amartaivan, Ts., Nicholson, D. M., Stocks, George M., and Egami, Takeshi. Tue . "Electronic structure and atomic level complexity in Al0.5TiZrPdCuNi high-entropy alloy in glass phase". United States. doi:10.1063/1.5110519.
@article{osti_1561679,
title = {Electronic structure and atomic level complexity in Al0.5TiZrPdCuNi high-entropy alloy in glass phase},
author = {Odbadrakh, Khorgolkhuu and Enkhtor, L. and Amartaivan, Ts. and Nicholson, D. M. and Stocks, George M. and Egami, Takeshi},
abstractNote = {We present that high entropy alloys (HEAs), or concentrated solid solution alloys, are chemically complex metallic solid solutions in which five or more elements occupy the same crystallographic lattice sites with nearly equal compositions. The high degree of chemical disorder gives rise to considerable local lattice distortions, atomic-level stresses, and complex electronic structure, resulting in interesting properties. We calculated the electronic structure and the atomic-level stresses of AlxTiyZryPdyCuyNiy, x = 0.5, y = 1 (Al0.5TiZrPdCuNi) HEA in the glassy phase using the density functional theory (DFT) approach. We also briefly discuss the electronic structure in its crystalline phase. Whereas it has been reported recently that the crystalline phase of this HEA is obtained as a metastable phase during the crystallization of a glassy phase, the crystalline phase was found to be unstable at T = 0 in the DFT calculation. For this reason, we focus mainly on the glassy phase in this work. Lastly, the importance of charge transfer among elements on the atomic-level pressure and the role for atomic-level stresses to characterize the electronic and structural heterogeneity are discussed.},
doi = {10.1063/1.5110519},
journal = {Journal of Applied Physics},
number = 9,
volume = 126,
place = {United States},
year = {2019},
month = {9}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004

  • Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
  • Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
  • DOI: 10.1002/adem.200300567

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999