Vibrational and thermodynamic properties of MgSiO3 postperovskite -: art. no. B02204

被引：98

作者：

Tsuchiya, J ^{[1
]}

Tsuchiya, T ^{[1
]}

Wentzcovitch, RM ^{[1
]}

机构：

[1] Univ Minnesota, Minnesota Supercomp Inst Digital Technol & Adv Co, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

来源：

JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH | 2005年 / 110卷 / B2期

关键词：

D O I：

10.1029/2004JB003409

中图分类号：

P3 [地球物理学]; P59 [地球化学];

学科分类号：

0708 ; 070902 ;

摘要：

Phonon dispersions and vibrational density of states of MgSiO3 postperovskite, the new high-pressure phase of MgSiO3 perovskite, are calculated as a function of pressure up to 180 GPa using density-functional perturbation theory. The calculated frequencies are then used to determine the thermal contribution to the Helmholtz free energy within the quasi-harmonic approximation. The equation of state and several thermodynamic properties of interest are derived and compared with those of perovskite. The overall thermodynamic properties of postperovskite are almost the same as those of perovskite under its stability conditions.

引用

页码：1 / 6

页数：6

共 25 条

[1] Phonons and related crystal properties from density-functional perturbation theory [J].