Thermodynamic properties of cubic ZrC under high pressure from first-principles calculations

查看全文 作　　者：ZHU [1]Jun;ZHU [1,2]Bo;QU [1]JianYing;GOU [1]QingQuan;CHEN [1]Fang

机构地区：[1]College of Physical Science and Technology,Sichuan University,Chengdu 610065,China;[2]Southwest Jiaotong University-Emei Campus,Emei 614202,China

出　　处：《Science China(Physics,Mechanics & Astronomy)》索引2009年第52卷第7期,共4页

基　　金：Supported by the National Natural Science Foundation of China (Grant No 10776022) 摘　　要：The elastic and thermodynamic properties of Zirconium carbide (ZrC) are investigated by ab initio plane-wave pseudopotential density function theory method. The obtained lattice constant, elastic constant and bulk modulus B are consistent with the experimental and theoretical data. Through the quasi-harmonic Debye model, the dependences of the normalized volume V/V0 and the bulk modulus B on pressure P, as well as the specific heat CV on the temperature T are obtained successfully. The relationships of the thermal expansion α with temperature and pressure are also investigated, which indicate the temperature hardly has any effect on the thermal expansion α at high pressure. 关键词：elastic PROPERTIES THERMODYNAMIC PROPERTIES ZRC

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Thermodynamic properties of cubic ZrC under high pressure from first-principles calculations

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