Ab initio thermodynamics of MgSiO3 perovskite at high pressures and temperatures -: art. no. 124501

被引：21

作者：

Oganov, AR

Price, GD

机构：

[1] ETH Honggerberg, Dept Mat, Crystallog Lab, CH-8093 Zurich, Switzerland

[2] UCL, Dept Earth Sci, London WC1E 6BT, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 12期

基金：

英国自然环境研究理事会;

关键词：

D O I：

10.1063/1.1869973

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using quantum-mechanical simulations based on density-functional perturbation theory, we address the problem of stability of MgSiO3 perovskite to decomposition into MgO and SiO2 at pressures and temperatures of the Earth's lower mantle. We show that MgSiO3 perovskite (and its post-perovskite phase) is more stable than the mixture of oxides throughout the pressure-temperature regime of the Earth's mantle. Structural stability and lattice dynamics of phases in the system MgO-SiO2 are discussed.

引用

页数：6

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