Structural stability and elastic properties of L12 Co3(Ga,W) precipitate from first-principle calculations |
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| Authors: | Qiang Yao Yuhong ZhuYan Wang |
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| Affiliation: | National Supervising & Testing Center for Engineering Composite Materials’ Quality, Jiangsu Provincial Supervising & Testing Research Institute for Products’ Quality, Nanjing 210007, PR China |
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| Abstract: | Ultrasoft pseudopotential within a generalized gradient approximation was employed to study the structural stability, electronic structure, and elastic properties of ternary Co3(Ga,W) precipitate. The Young’s and shear moduli of the polycrystals containing the Co3(Ga,W) precipitate were calculated using the Voigt-Reuss-Hill averaging scheme. Results show that the stable ternary Co3(Ga,W) compound has the L12 structure, and is ductile in nature. The structural stability of the Co3(Ga,W) compound is discussed together with the calculated electronic structure. |
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| Keywords: | Elastic properties Electronic structures First-principle calculations Co-based alloys |
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