摘要
本文采用第一性原理方法,计算了MgSiO_3钙钛矿在零温和0~150 GPa静水压范围内的晶体结构和弹性模量,并利用准简谐近似Debye模型,拟合三阶Birch-Murnaghan物态方程得到了其高温高压下的热力学性质.通过与现有的理论和实验的结果数据比较,确认在0~2000K的温度区间内,第一性原理计算结合Debye模型能够较可靠地模拟在下地幔压力范围内MgSiO_3钙钛矿的热力学性质.
The crystal structures and elastic properties of MgSiO3 perovskite in a range of hydrostatic pressure from 0 GPa to 150 GPa have been investigated using density functional theory (DFT), and their thermodynamic quantities at high temperature and high pressure have been computed by means of a Debye model within the quasi-harmonic approximation ,The P-V data at different temperatures were fitted to the third-order Birch-Murnaghan equation of states. By comparing our present results with previous theoretical calculations and experimental data, it is demonstrated that the high-pressure elastic properties of MgSiO3 perovskite in the condition of lower mantle can be described using the quasi-harmonic Debye model combined with first-principles calculations.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2009年第6期1123-1129,共7页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(40704012
40874039)
关键词
钙钛矿
高温高压
第一性原理
准简谐Debye模型
perovskite, high temperature and high pressure, first-principles, quasi-harmonic Debye model