First-principles investigation of phase stability, elastic and thermodynamic properties in L12 Co3(Al,Mo,Nb) phase
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- 作者：Qiang Yaoa ; b ; yaoqiangjszj@163.com" class="auth_mail" title="E-mail the corresponding author ; Shun-Li Shangb ; Yong-Jie Hub ; Yi Wangb ; Yan Wanga ; Yu-Hong Zhua ; Zi-Kui Liub
- 关键词：Intermetallics ; Phase stability ; Elastic properties ; Electronic structure ; Thermodynamic properties ; ab-Initio calculations
- 刊名：Intermetallics
- 出版年：2016
- 出版时间：November 2016
- 年：2016
- 卷：78
- 期：Complete
- 页码：1-7
- 全文大小：1754 K
文摘
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The DFT calculations have been performed for Co3(Al,Mo,Nb) with the L12 structure.
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Co3(Al,Mo,Nb) is mechanically stable and possesses intrinsic ductility.
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The shear and Young's moduli of Co3(Al,Mo,Nb) are smaller than those of Co3(Al,W).
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Co3(Al,Mo,Nb) possesses covalent-like bonding