Elasticity and phase stability of pyrope garnet from ab initio computation

We study the high-pressure stability and elastic properties of Mg3Al2Si3O12 Pyrope garnet using the density functional first principles computation method. Pyrope garnet is found to dissociate into an assemblage of MgSiO3 Mg-perovskite (Pv) and Al2O3 corundum (Cor) solid solutions at similar to 19.7 GPa at static conditions. Then, this assemblage undergoes a phase transition to pyropic (Al-bearing) Pv at similar to 65 GPa. The enthalpy of an assemblage of MgAl2O4 calcium ferrite (CF), MgPv, and stishovite (St) is less stable than that of MgPv plus Cor. A continuous reaction in the MgSiO3-Al2O3 system suggested by this study is consistent with previous experimental and computational studies but not with a recently modeled phase diagram. This implies that the formation of pyropic Pv could not cause any seismic scatterers in the mid-lower mantle. The investigated anisotropy of elastic velocities further indicates that pyrope garnet is a very isotropic mineral. Our results suggest that seismological anisotropy inferred in the upper mantle could not be due to garnet. (C) 2014 Elsevier B.V. All rights reserved.