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First-principles study of structure and mechanical properties of TMB12(TM = W and Ti) superhard material under pressure

Published online by Cambridge University Press:  16 September 2019

Yong Pan Open the ORCID record for Yong Pan [Opens in a new window]  and
Yanlin Jia
Yong Pan*
Affiliation:
School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500, China
Yanlin Jia*
Affiliation:
College of Materials Science and Engineering, Central South University, Changsha 410083, China; and College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China
*
a)Address all correspondence to these authors. e-mail: y_pan@ipm.com.cn
b)e-mail: jiayanlin@126.com
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Abstract

We apply the first-principles calculations to investigate the structure, mechanical, and thermodynamic properties of WB12 and TiB12 under high pressure (0–100 GPa). The calculated results show that WB12 and TiB12 are thermodynamically stable at the 0 GPa or high pressure. WB12 is more thermodynamically stable than TiB12. In particular, the calculated Vickers hardness of WB12 and TiB12 at the ground state is 29.9 GPa and 43.2 GPa, respectively, indicating that TiB12 is a potential superhard material. With increasing pressure, the calculated elastic modulus of WB12 and TiB12 increases gradually. The calculated electronic structure shows that the high Vickers hardness and elastic properties of WB12 and TiB12 derive from the 3D network B–B covalent bonds. In addition, the calculated Debye temperature at the ground state is 927 K for WB12 and 1339 K for TiB12, respectively. With increasing pressure, the calculated Debye temperature of WB12 and TiB12 increases gradually. Our work shows that TiB12 not only exhibits high hardness but also shows better thermodynamic properties in comparison with WB12.

Keywords

superhard materialhigh pressurehardnessmechanical propertiesthermodynamic propertiesfirst-principles calculations
Type
Article
Information
Journal of Materials Research , Volume 34 , Issue 20 , 28 October 2019 , pp. 3554 - 3562
Copyright
Copyright © Materials Research Society 2019 

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