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<strong>Structural, anisotropic and thermodynamic properties of boron carbide: First principles calculations</strong>

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Title Statement <strong>Structural, anisotropic and thermodynamic properties of boron carbide: First principles calculations</strong>
 
Added Entry - Uncontrolled Name Fan, Qingyang
 
Uncontrolled Index Term Ab-initio calculations; Elastic properties; Electronic structure; Thermodynamic properties
 
Summary, etc. The structural, mechanical, electronic properties of the potentially superhard P4<sub>2</sub>/mnm-BC have been investigated by using the density functional theory with the ultrasoft psedopotential scheme in the frame of the generalized gradient approximation and the local density approximation. The elastic constants, bulk modulus, shear modulus, Young’s modulus, <em>B</em>/<em>G</em> ratio and Poisson’s ratio for BC<sub> </sub>at various pressures have been investigated. The elastic anisotropy<sub> </sub>under pressure from 0 GPa to 100 GPa has been studied. The elastic anisotropy of Young’s modulus, shear modulus, and Poisson’s ratio show that P4<sub>2</sub>/mnm-BC exhibits a large anisotropy and the elastic anisotropy increases with increasing pressure. Electronic structure studies show that P4<sub>2</sub>/mnm-BC is a conductor. Using the quasi-harmonic Debye model, the thermodynamic properties of P4<sub>2</sub>/mnm-BC have also been investigated. The variation of the thermal expansion, isothermal bulk modulus, Debye temperature, Grüneisen parameter, and heat capacity with pressure and temperature have been obtained systematically.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2016-04-27 09:35:15
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/8648
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 54, ##issue.no## 4 (2016): Indian Journal of Pure & Applied Physics
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/8648/23768
http://op.niscair.res.in/index.php/IJPAP/article/download/8648/23769
http://op.niscair.res.in/index.php/IJPAP/article/download/8648/23776
http://op.niscair.res.in/index.php/IJPAP/article/download/8648/23777
 
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