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

2017 ◽  
Vol 31 (12) ◽  
pp. 1750137 ◽  
Author(s):  
Shi-Quan Feng ◽  
Yang Yang ◽  
Jun-Yu Li ◽  
Xiao-Xu Jiang ◽  
Hai-Ning Li ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Elastic Properties ◽  
Structural Stability ◽  
Pressure Effect ◽  
Empirical Method ◽  
First Principle ◽  
First Principle Calculations ◽  
Semi Empirical

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.

Elastic properties of hydrous forsterites under high pressure: First-principle calculations

2009 ◽  
Vol 176 (1-2) ◽  
pp. 89-97 ◽  
Author(s):  
Lei Liu ◽  
Jianguo Du ◽  
Jijun Zhao ◽  
Hong Liu ◽  
Haili Gao ◽  
...  
Keyword(s):  
High Pressure ◽  
Elastic Properties ◽  
First Principle ◽  
First Principle Calculations

Ab Initio Study on the Structural Stability and Elastic Properties of Tungsten Borides with Hexagonal Structure

2011 ◽  
Vol 378-379 ◽  
pp. 715-718
Author(s):  
Xue Wen Xu ◽  
Xiao Yu ◽  
Long Hu ◽  
Zun Ming Lu ◽  
Cheng Chun Tang
Keyword(s):  
Shear Modulus ◽  
Bulk Modulus ◽  
Ab Initio ◽  
Elastic Properties ◽  
Structural Stability ◽  
Hexagonal Structure ◽  
First Principle ◽  
Stiffness Coefficient ◽  
First Principle Calculations ◽  
Tungsten Borides

In this paper, we have investigated the structural stability and elastic properties of four tungsten borides with the hexagonal structure by the first principle calculations. The results indicated that m-WB2 and c-WB2 were stable in thermodynamics and structure. The stiffness coefficient and modulus of the stable compounds were also calculated and were compared with those of the typical MAX ceramics. The computed ratios of bulk-to-shear-modulus and bulk-modulus-to-c44 showed that m-WB2 and c-WB2 were ductile.

First-principle calculations of elastic and electronic properties of the filled skutterudite CeFe4P12

2008 ◽  
Vol 43 (4) ◽  
pp. 1022-1026 ◽  
Author(s):  
S. Benalia ◽  
M. Ameri ◽  
D. Rached ◽  
R. Khenata ◽  
M. Rabah ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principle ◽  
Filled Skutterudite ◽  
First Principle Calculations
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