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Applications of Density Functional Theory in the Geosciences

Published online by Cambridge University Press:  31 January 2011

John P. Brodholt  and
L Voĉadlo
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Abstract

Although density functional theory (DFT) calculations have been widely used in many areas of the geosciences for the last 15 years, arguably the most successful application of these methods has been when they are used to understand the properties of minerals and melts in the Earth's pressures of the Earth's 6000 K and 360GPa) are so extreme that experiments under these conditions are very difficult. DFT calculations have been used to provide invaluable estimates of physical parameters that are fundamental to understanding the dynamics and evolution of the Earth. In particular, DFT calculations have helped provide estimates of the mineralogy and chemistry of the Earth's core, the high-temperature and pressure elasticity of the stable crystal phases in the mantle, the effect of defects on physical properties of mantle minerals, and, most recently, the discovery of a new phase of (Mg, Fe)SiO3 just above the core. These and other applications of DFT in the geosciences are described and their implications discussed.

Keywords

ab initiocoreEarthgeologichigh-pressuremantle
Type
Research Article
Information
MRS Bulletin , Volume 31 , Issue 9: Density Functional Theory in Materials Research , September 2006 , pp. 675 - 680
Copyright
Copyright © Materials Research Society 2006

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