First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond

First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond

FU Zhi-Jian;JI Guang-Fu;CHEN Xiang-Rong;GOU Qing-Quan

【期刊名称】《理论物理通讯（英文版）》 【年(卷),期】2009(051)006

【摘要】The elastic constants and thermodynamic properties of diamond are investigated by using the CRYSTAL03 ture are obtained. The results are in good agreement with the available experimental and theoretical data. Moreover, the relationship 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 variations of the thermal expansion α with pressure P and temperature Tare obtained systematically in the ranges of 0-870 GPa and 0-1600 K. 【总页数】6页(1129-1134) 【关键词】

【作者】FU Zhi-Jian;JI Guang-Fu;CHEN Xiang-Rong;GOU Qing-Quan 【作者单位】Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065,