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
Nb2MB2 (M = Mo, W, Re or Os) with a new tetragonal U3Si2-type superstructure are all mechanically and dynamically stable.
The elastic properties and hardness of them are all investigated, and Nb2WB2 was found to have the highest shear modulus and hardness.
The thermodynamic properties of Nb2WB2 are systematically studied under pressure and temperature.