Computational mineral physics


Computational Mineral Physics

Large scale computations in the Wentzcovitch group involve first principles calculations based on density functional theory (DFT) of magnetic, thermodynamics, and thermal elastic properties of solids, primarily minerals. Mineral physics is one of the three pillars of geophysics, the other two being seismology and geodynamics. Therefore, these researchers investigate properties that are needed to interpret seismic data or used as input for geodynamics simulations. The single most important materials property for geophysics is elasticity and this group has been advancing these calculations for more than a decade. Other contemporary problems in mineral physics they address involve the storage capacity for water in the mantle, i.e., the water cycle. They investigate properties of hydrous and nominally anhydrous minerals attempting to clarify processes and signature of water in rocks of the deep mantle. They also investigate properties of mineral in the multi-Mbar pressure regime. 

A bibliography of this group’s publications acknowledging MSI is attached.

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