原子能科学技术2011，Vol.45Issue(4)：394-397,4.
高温高压下LiD热力学性质的密度泛函理论研究
Density Function Theory of Thermodynamic Properties for LiD Crystal Under High Temperature and Pressure
摘要
Abstract
Density function theory was presented in the CASTEP to calculate the relation between the energy and volume of LiD. The thermodynamic properties of LiD were studied for pressure up to 100 GPa and temperature up to 2 000 K, including the dependences of the thermal expansion coefficient a with pressure and temperature, the variation of the bulk modulus Bo on temperature, and the dependences of the heat capacity Cv on pressure and temperature. The thermodynamic properties of LiD under high pressure and temperature were predicted.关键词
密度泛函理论/热力学性质/LiD晶体Key words
density function theory/ thermodynamic property/ LiD crystal分类
数理科学引用本文复制引用
段涛,雷洁红,唐永建..高温高压下LiD热力学性质的密度泛函理论研究[J].原子能科学技术,2011,45(4):394-397,4.基金项目
国家高技术研究发展计划资助项目 （）
