Atomic-scale materials modelling based on first-principles quantum mechanics is playing an
important role in the science of the Earth and the other planets. We outline the basic theory …

Phase relations, mineral chemistry, and density of a natural mid-oceanic ridge basalt
(MORB) composition were investigated up to 134 GPa and 2300 K by a combination of in …

A generalized inverse method is applied to infer the radial lower mantle composition and
temperature profile from seismological models of density and bulk sound velocity. The …

The elasticity of minerals at high temperature and pressure (PT) is critical for constraining
the composition and temperature of the Earth's interior and understand better the deep water …

Combined synthesis experiments and first‐principles calculations show that MgSiO3‐
perovskite with minor Al or Fe does not incorporate significant OH under lower mantle …

High-pressure melting experiments were performed at~ 26 GPa and~ 2,200–2,400° C on
synthetic peridotite compositions with varying FeO and Al 2 O 3 contents and on a synthetic …

The thermodynamic and elastic properties of corundum at high pressures and temperatures
are calculated based on density functional theory within the local density approximation. The …

We have investigated the effect of Al3+ on the room-temperature compressibility of
perovskite for stoichiometric compositions along the MgSiO3–AlO1. 5 join with up to 25 …

Phase relations in the system MgSiO 3–Al 2 O 3 have been determined for pressures from
15 to 52 GPa and at a temperature of 2000 K from in situ synchrotron X-ray diffraction …

We have determined by single-crystal X-ray diffraction the crystal structure of three Fe–Al–
MgSiO3 perovksite samples containing up to 9.5 wt% of Al2O3 and 19wt% of FeO. We find …