Thermodynamic properties of 3C-SiC

查看全文 作　　者：[1]B.Y.Thakore;[2]S.G.Khambholja;[1]A.Y.Vahora;[1]N.K.Bhatt;[1]A.R.Jani

机构地区：[1]Department of Physics,Sardar Patel University,Vallabh Vidyanagar,388120,Gujarat,India;[2]Indus University,Ahmedabad 380001,Gujarat,India

出　　处：《Chinese Physics B》索引2013年第22卷第10期,共7页

基　　金：the financial support of UGC,New Delhi,India 摘　　要：In the present paper,we report on the results of various thermodynamic properties of 3C–SiC at high pressure and temperature using first principles calculations.We use the plane-wave pseudopotential density functional theory as implemented in Quantum ESPRESSO code for calculating various cohesive properties in ambient condition.Further,ionic motion at a finite temperature is taken into account using the quasiharmonic Debye model.The calculated thermodynamic properties,phonon dispersion curves,and phonon densities of states at different temperatures and structural phase transitions at high pressures are found to be in good agreement with experimental and other theoretical results. 关键词：热力学性质第一原理计算密度泛函理论 Debye模型高温高压计算环境色散曲线结构相变

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Thermodynamic properties of 3C-SiC

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