Title: Calculations for the Structures and Elastic Properties of 3C-SiC Compound at High Temperature and Pressure
Abstract:By using first-principles plane-wave normconserving pseudopotential methods of density functional theory,the structures and elastic properties of 3C-SiC were investigated.The calculated lattice parame...By using first-principles plane-wave normconserving pseudopotential methods of density functional theory,the structures and elastic properties of 3C-SiC were investigated.The calculated lattice parameters,bulk modulus,the first order pressure derivative of bulk modulus are consistent with the experimental data and those calculated by others.Through the quasi-harmonic Debye model,the elastic constants under different temperatures and pressures were successfully obtained.It is shown that when the temperature is a constant,the elastic constants increases almost linearly with applied pressures,while when the pressure is a constant,it shows an opposite trend.The adiabatic bulk modulus BS,shear modulus G,anisotropy factor A,and warp δ versus temperature and pressure were also investigated.Read More
Publication Year: 2009
Publication Date: 2009-01-01
Language: en
Type: article
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Cited By Count: 1
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