First-Principles Investigation of the Site Occupancy and Elastic Properties of Y in γ-Co3(Al,W)

Qiang Yao; Yan Wang; Yu Hong Zhu; Xiao Lin Zhu

doi:10.4028/www.scientific.net/MSF.788.473

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HomeMaterials Science ForumMaterials Science Forum Vol. 788First-Principles Investigation of the Site...

First-Principles Investigation of the Site Occupancy and Elastic Properties of Y in γ-Co₃(Al,W)

Abstract:

Site occupancy of Y in the γ′-Co₃(Al,W) was predicted theoretically by first-principles calculations based on density functional theory. By computing total energy as a function of applied strain, the elastic constants of quaternary Co₃(Al,W) were also predicted. The results suggest that Y preferentially occupies the W sites in Co₃(Al,W). The calculation of heat of formation shows that the occupancy of Y on the W sites decreases the phase stability of Co₃(Al,W). The theoretical calculation also shows that the L1₂ Co₂₄Al₄W₃Y compound is ductile in nature.