Ab initio thermodynamics of MgSi O3 perovskite at high pressures and temperatures

Artem R. Oganov, G. David Price

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)

Abstract

Using quantum-mechanical simulations based on density-functional perturbation theory, we address the problem of stability of MgSi O3 perovskite to decomposition into MgO and Si O2 at pressures and temperatures of the Earth's lower mantle. We show that MgSi O3 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-Si O2 are discussed.

Original languageEnglish
Article number124501
JournalJournal of Chemical Physics
Volume122
Issue number12
DOIs
Publication statusPublished - 22 Mar 2005
Externally publishedYes

Fingerprint

Dive into the research topics of 'Ab initio thermodynamics of MgSi O3 perovskite at high pressures and temperatures'. Together they form a unique fingerprint.

Cite this