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Hemley et al. 1985
Hemley, R.J., Jackson, M.D. and Gordon, R.G. (1985). First-principles theory for the equations of state of minerals at high pressures and temperatures: application to MgO. Geophysical Research Letters 12: doi: 10.1029/GL012i005p00247. issn: 0094-8276.

The results of a first-principles model for the equation of state of MgO from ambient to combined pressure-temperature conditions assumed for the earth's lower mantle are presented. Ab initio electron-gas pair potentials are used for the short-range interactions. The thermal contribution to the equation of state is determined from the quasiharmonic phonons calculated from the pair potentials. The model successfully reproduces the room-temperature compression curve measured to ~1 Mbar and the thermal expansion at zero pressure. The volume coefficient of thermal expansion (298 K) is calculated to drop to 30% and 18% of the zero-pressure value at 0.5 Mbar and 1.0 Mbar, respectively.

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Geophysical Research Letters
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American Geophysical Union
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