Theoretical study of structural characteristics, mechanical properties and electronic structure of metal (TM = V, Nb and Ta) silicides
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- 作者：Biao Wana ; b ; Furen Xiaoa ; Yunkun Zhanga ; Yan Zhaoa ; Lailei Wua ; wll@ysu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Jingwu Zhanga ; Huiyang Goub ; huiyang.gou@gmail.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：First-principles calculations ; Transition metal silicides ; Stability ; Mechanical property ; Electronic structure
- 刊名：Journal of Alloys and Compounds
- 出版年：2016
- 出版时间：5 October 2016
- 年：2016
- 卷：681
- 期：Complete
- 页码：412-420
- 全文大小：2832 K
文摘
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Structural stability of TMxSiy was explored by first principles calculations.
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Nb3Si2, Nb5Si4, Nb6Si5, NbSi and Ta3Si2 are proposed to be stable with lower ΔHf.
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The bulk modulus is following the order of Ta-Si > Nb-Si > V-Si at each stoichiometry.
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Mechanical and electronic properties of TMxSiy were analyzed in detail.
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