%0 Journal Article
%T Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations
%A Zi jiang Liu
%A Xiao wei Sun
%A Cai rong Zhang
%A Jian bo Hu
%A Ting Song
%A Jian hong Qi
%J Chinese Journal Of Chemical Physics
%@ 1003-7713
%V 24
%N 6
%D 2011
%P 703-710
%K Thermodynamic property, Elastic property, MgSiO_{3} perovskite
%X The thermodynamic and elastic properties of magnesium silicate (MgSiO_{3}) perovskite at high pressure are investigated with the quasi-harmonic Debye model and the first-principles method based on the density functional theory. The obtained equation of state is consis-tent with the available experimental data. The heat capacity and the thermal expansion coefficient agree with the observed values and other calculations at high pressures and tem-peratures. The elastic constants are calculated using the finite strain method. A complete elastic tensor of MgSiO_{3} perovskite is determined in the wide pressure range. The geo-logically important quantities: Young's modulus, Poisson's ratio, Debye temperature, and crystal anisotropy, are derived from the calculated data.
%R 10.1088/1674-0068/24/06/703-710
%U http://cjcp.ustc.edu.cn/hxwlxb_en/ch/reader/article_export.aspx?file_no=110625153&flag=1&export_type=EndNote
%1 JIS Version 3.0.0