First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond

• 来源期刊: 理论物理通讯（英文版）
• 年，卷（期）: 2009,（6）
• 页码范围: 1129-1134
• 页数: 6页
• 语种: 英文

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.