First principle calculation of the effect of Cr, Ti content on the properties of VMoNbTaWMx (M = Cr, Ti) refractory high entropy alloy

The influence of Cr and Ti content on the phase structure, elastic constants, elastic properties and anisotropy of VMoNbTaWMx (M = Cr, Ti) refractory high entropy alloy was studied by the first principle method in this paper. Based on the plane wave pseudo-potential and density functional theory, th...

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Bibliographic Details
Published in:Vacuum 2020-09, Vol.179, p.109459, Article 109459
Main Authors: Gao, Yu, Qiao, Linjing, Wu, Dongting, Zhang, Yongang, Zou, Yong
Format: Article
Language:English
Subjects:
Anisotropy
Elastic properties
First-principles
High entropy alloy
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Summary:The influence of Cr and Ti content on the phase structure, elastic constants, elastic properties and anisotropy of VMoNbTaWMx (M = Cr, Ti) refractory high entropy alloy was studied by the first principle method in this paper. Based on the plane wave pseudo-potential and density functional theory, the structure model of solid solution was established by virtual crystal approximation (VCA). By calculating the atom size difference (δ), valence electron concentration (VEC) and atom distribution (λ), it was indicated that the VMoNbTaWMx (M = Cr, Ti, 0 < x 
ISSN:0042-207X
1879-2715
DOI:10.1016/j.vacuum.2020.109459