Physical properties of tetragonal transition-metal borides Nb2MB2 (M聽=聽Mo, W, Re or Os) with a new superstructure
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- 作者：Xiaofeng Lia ; lxfdjy@126.com" class="auth_mail" title="E-mail the corresponding author ; Yaping Taoa ; Ziyu Hub ; huziyu@csrc.ac.cn" class="auth_mail" title="E-mail the corresponding author ; Shengli Zhangc
- 关键词：Transition-metal borides ; Structural stability ; Mechanical properties ; First principles calculations
- 刊名：Current Applied Physics
- 出版年：2015
- 出版时间：September 2015
- 年：2015
- 卷：15
- 期：9
- 页码：970-976
- 全文大小：1523 K
文摘
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Nb2MB2 (M = Mo, W, Re or Os) with a new tetragonal U3Si2-type superstructure are all mechanically and dynamically stable.
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The elastic properties and hardness of them are all investigated, and Nb2WB2 was found to have the highest shear modulus and hardness.
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The thermodynamic properties of Nb2WB2 are systematically studied under pressure and temperature.