物理学报2011，Vol.60Issue(7)：524-530,7.
高压下CaPo弹性性质和热力学性质的第一性原理研究
Elastic and thermodynamic properties of CaPo under pressure via first-principles calculations
李晓凤 1刘中利 1彭卫民 1赵阿可1
作者信息
- 1. 洛阳师范学院物理与电子信息学院,洛阳471022
- 折叠
摘要
Abstract
We investigate the phase transition pressure, elastic and thermodynamic properties of CaPo by the first-principles plane wave pseudo-potential method in the framework of density functional theory. By the isoenthalpy principle, the phase transition pressure from B1 structure to B2 structure is found to be about 22.8GPa. From the high pressure elastic constants obtained, we find that the B1 structure CaPo is unstable when the applied pressure is larger than 20 GPa, which is in good agreement with the results from the isoenthalpy principle. Moreover, the thermodynamic properties of pressure and temperature of B1 structure CaPo（ including specific heat capacity, the Debye temperature, thermal expansion and Griineisen parameter） are also successfully obtained.关键词
相变/弹性性质/热力学性质/CaPoKey words
phase transition/elastic properties/thermodynamic properties/CaPo分类
化学化工引用本文复制引用
李晓凤,刘中利,彭卫民,赵阿可..高压下CaPo弹性性质和热力学性质的第一性原理研究[J].物理学报,2011,60(7):524-530,7.
