RESUMO
The individual elastic constants of magnesium oxide (MgO) have been determined throughout Earth's lower mantle (LM) pressure-temperature regime with density functional perturbation theory. It is shown that temperature effects on seismic observables (density, velocities, and anisotropy) are monotonically suppressed with increasing pressure. Therefore, at realistic LM conditions, the isotropic wave velocities of MgO remain comparable to seismic velocities, as previously noticed in athermal high-pressure calculations. Also, the predicted strong pressure-induced anisotropy is preserved toward the bottom of the LM, so lattice-preferred orientations in MgO may contribute substantially to the observed seismic anisotropy in the D" layer.
RESUMO
Fully optimized quantum mechanical calculations indicate that Al2O3 transforms from the corundum structure to the as yet unobserved Rh2O3 (II) structure at about 78 gigapascals, and it further transforms to Pbnm-perovskite structure at 223 gigapascals. The predicted x-ray spectrum of the Rh2O3 (II) structure is similar to that of the corundum structure, suggesting that the Rh2O3 (II) structure could go undetected in high-pressure x-ray measurements. It is therefore possible that the ruby (Cr3+-doped corundum) fluorescence pressure scale is sensitive to the thermal history of the ruby chips in a given experiment.
