Pressure effect on the hardness of diamond and W2B5: First-principle calculations

被引：8
作者：
Feng, Shi-Quan [1 ]
Yang, Yang [1 ]
Li, Jun-Yu [1 ]
Jiang, Xiao-Xu [2 ]
Li, Hai-Ning [1 ]
Cheng, Xin-Lu [2 ]
机构：
[1] Zhengzhou Univ Light Ind, High Pressure Res Ctr Sci & Technol, Zhengzhou 450002, Peoples R China
[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
来源：
MODERN PHYSICS LETTERS B | 2017年 / 31卷 / 12期
基金：
中国国家自然科学基金;
关键词：
Density-functional theory; high pressure; elastic properties; hardness; MECHANICAL-PROPERTIES; TUNGSTEN BORIDES; ELECTRONIC-PROPERTIES; SUPERHARD; TRANSITION; DIBORIDE; STABILITY; WB;
D O I：
10.1142/S0217984917501378
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
In this paper, we employed first-principle calculations to investigate the elastic properties, electronic properties and hardness of diamond and hexagonal W2B5 compounds under high pressure. The elastic properties were carried out to discuss the structural stability and the bond components of diamond and hexagonal W2B5. The electronic properties were presented to analysis the change of the bond components for W2B5. In addition, the hardness of these two crystals under high pressure was calculated by a semi-empirical method considering the role of metallic components and the effect of pressure on the hardness of diamond and hexagonal W2B5 was discussed.
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页数：9
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