First Principles Quasiharmonic Thermoelasticity of Mantle Minerals

Renata M. Wentzcovitch; Zhongqing Wu; Pierre Carrier

doi:10.2138/rmg.2010.71.5

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Research Article| January 01, 2010

First Principles Quasiharmonic Thermoelasticity of Mantle Minerals

Renata M. Wentzcovitch;

Renata M. Wentzcovitch

Department of Chemical Engineering and Materials Sciences and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota, 55455, U.S.A., [email protected]

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Zhongqing Wu;

Zhongqing Wu

Department of Physics & Astronomy, University of Southern California, Los Angeles, California, 90089-0484, U.S.A.

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Pierre Carrier

Department of Computer Science, University of Minnesota, Minneapolis, Minnesota, 55455, U.S.A.

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Author and Article Information

Renata M. Wentzcovitch

Department of Chemical Engineering and Materials Sciences and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota, 55455, U.S.A., [email protected]

Zhongqing Wu

Department of Physics & Astronomy, University of Southern California, Los Angeles, California, 90089-0484, U.S.A.

Pierre Carrier

Department of Computer Science, University of Minnesota, Minneapolis, Minnesota, 55455, U.S.A.

Publisher: Mineralogical Society of America

First Online: 09 Mar 2017

Reviews in Mineralogy and Geochemistry (2010) 71 (1): 99–128.

https://doi.org/10.2138/rmg.2010.71.5

Thermodynamic (Anderson 2005) and elastic properties (Musgrave 1970) of minerals provide the fundamental information needed to analyze seismic observations and to model Earth’s dynamic state. The connection between pressure, temperature, chemical composition, and mineralogy that produce seismic velocity gradients, heterogeneities, and discontinuities, can be established with knowledge of thermoelastic and thermodynamic equilibrium properties of single phases and their aggregates.

There is a broad-based need in solid Earth geophysics for these thermoelastic properties to model the Earth. However, the materials and conditions of the Earth’s interior present several challenges. The chemical composition of the Earth’s mantle is...

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