Electronic structure and atomic level complexity in Al0.5TiZrPdCuNi high-entropy alloy in glass phase

Odbadrakh, Khorgolkhuu; Enkhtor, L.; Amartaivan, Ts.; Nicholson, D. M.; Stocks, George M.; Egami, Takeshi

doi:10.1063/1.5110519

Electronic structure and atomic level complexity in Al_0.5TiZrPdCuNi high-entropy alloy in glass phase

Journal Article · Tue Sep 03 00:00:00 EDT 2019 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5110519· OSTI ID:1561679

^[1]; Enkhtor, L. ^[2]; Amartaivan, Ts. ^[2]; Nicholson, D. M. ^[3]; ^[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 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.

View Accepted Manuscript (DOE)

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, Journal Name: Journal of Applied Physics Journal Issue: 9 Vol. 126; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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