First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond

被引：0

作者：

FU ZhiJian JI GuangFu CHEN XiangRong and GOU QingQuan Institute of Atomic and Molecular Physics Sichuan University Chengdu China Laboratory for Shock Wave and Detonation Physics Research Institute of Fluid Physics Chinese Academy of Engineering Physics Mianyang China International Centre for Materials Physics Chinese Academy of Sciences Shenyang China ^{[1
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机构：

来源：

Communications in Theoretical Physics | 2009年 / 51卷 / 06期

关键词：

density functional theory; elastic constants; thermodynamic properties; diamond;

D O I：

暂无

中图分类号：

O482 [固体性质];

学科分类号：

070205 ; 0805 ; 080502 ; 0809 ;

摘要：

<正> The elastic constants and thermodynamic properties of diamond are investigated by using the CRYSTAL03program. The lattice parameters, the bulk modulus, the heat capacity, the Griineisen parameter, and the Debye temperatureare obtained. The results are in good agreement with the available experimental and theoretical data. Moreover, therelationship between V/V0 and pressure, the elastic constants under high pressure are successfully obtained. Especially,the elastic constants of diamond under high pressure are firstly obtained theoretically. At the same time, the variationsof the thermal expansion a with pressure P and temperature Tare obtained systematically in the ranges of 0-870 GPaand 0-1600 K.

引用

页码：1129 / 1134

页数：6