Technical Feature

Applications of Density Functional Theory in the Geosciences

John P. Brodholt and L Voĉadlo

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 initio;
• core;
• Earth;
• geologic;
• high-pressure;
• mantle

John P. Brodholt is a professor of mineral physics in the Department of Earth Sciences at University College London. The focus of his research is computational mineral physics applied to the Earth's interior. Brodholt was awarded the European Mineralogical Union Medal for Research Excellence in 2002 and was elected as a fellow of the Mineralogical Society of America in 2005. He has published more than 90 papers in his field.

Brodholt can be reached at University College London, Department of Earth Sciences, Gower Street, London, WC1E 6BT, United Kingdom; tel. 44-0-20-7679-2622, fax 44-0-20-7388-7614, and e-mail j.brodholt@ucl.ac.uk.

Lidunka Voĉadlo is a Royal Society University Research Fellow and reader in mineral physics in the Department of Earth Sciences at University College London.

Her research interests include the Earth's core and planetary ices. She was awarded the Doornbos Prize for Research Excellence in 1998 and the 2004 Max Hey Medal of the Mineralogical Society of Great Britain and Ireland.

Voĉadlo can be reached at University College London, Department of Earth Sciences, Gower Street, London, WC1E 6BT, United Kingdom; tel. 44-20-7679-7919, fax 44-20-7679-2685, and e-mail l.vocadlo@ucl.ac.uk.