Electronic structure and atomic level complexity in Al0.5TiZrPdCuNi high-entropy alloy in glass phase
[1];
[4];
[5]
- Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- National Univ. of Mongolia, Ulaanbaatar (Mongolia)
- Univ. of North Carolina, Asheville, NC (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
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.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1561679
- Journal Information:
- Journal of Applied Physics, Vol. 126, Issue 9; ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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