Structural stability of NiCoFeCrAl${}_{x}$ high-entropy alloy from ab initio theory

Structural stability of NiCoFeCrAl $_{x}$ high-entropy alloy from ab initio theory

Fuyang Tian, Lorand Delczeg, Nanxian Chen, Lajos Karoly Varga, Jiang Shen, and Levente Vitos

Phys. Rev. B 88, 085128 – Published 30 August 2013

Abstract

First-principles alloy theory predicts that at room temperature the paramagnetic NiCoFeCrAl $_{x}$ high entropy alloys adopt the face centered cubic (fcc) structure for $x ≲ 0.60$ and the body centered cubic (bcc) structure for $x ≳ 1.23$ , with an fcc-bcc duplex region in between the two pure phases. The calculated single- and polycrystal elastic parameters exhibit strong composition and crystal structure dependence. Based on the present theoretical findings, it is concluded that alloys around the equimolar NiCoFeCrAl composition have superior mechanical performance as compared to the single-phase regions.

Received 2 April 2013

DOI:https://doi.org/10.1103/PhysRevB.88.085128

Authors & Affiliations

Fuyang Tian^1,2, Lorand Delczeg¹, Nanxian Chen^2,3, Lajos Karoly Varga⁴, Jiang Shen², and Levente Vitos^1,4,5

¹Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden
²Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China
³Department of Physics, Tsinghua University, Beijing 100084, China
⁴Wigner Research Centre for Physics, Institute for Solid State Physics and Optics, H-1525 Budapest, P.O. Box 49, Hungary
⁵Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-751210, Uppsala, Sweden

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Vol. 88, Iss. 8 — 15 August 2013

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