Issue 3, 2019

Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure

Abstract

Bridgmanite, a high temperature and pressure form of MgSiO3, is believed to be Earth's most abundant mineral and responsible for the observed seismic anisotropy in the mantle. Little is known about surfaces of bridgmanite but knowledge of the most stable surface terminations is important for understanding various geochemical processes as well as likely slip planes. A density functional theory based thermodynamic approach is used here to establish the range of stability of bridgmanite as well as possible termination structures of the (001), (010), (100) and (011) surfaces as a function of the chemical potential of oxygen and magnesium. The vibrational contribution to the Gibbs free energy is found to be essential for obtaining a stability region of bridgmanite in the phase diagram. The most stable surface termination of bridgmanite varies between three different atomic structures depending on the chemical potential of oxygen and magnesium. The results presented provide a basis for further theoretical studies of the chemical processes on bridgmanite surfaces in the Earth's mantle and slip plane analysis.

Graphical abstract: Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure

Supplementary files

Article information

Article type
Communication
Submitted
28 Oct 2018
Accepted
03 Dec 2018
First published
03 Dec 2018

Phys. Chem. Chem. Phys., 2019,21, 1009-1013

Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure

M. Geng and H. Jónsson, Phys. Chem. Chem. Phys., 2019, 21, 1009 DOI: 10.1039/C8CP06702C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements