Modeling defects and plasticity in MgSiO post-perovskite: Part 3-Screw and edge [001] dislocations.

In this study, we investigate the complex structure of [001] screw and edge dislocation cores in MgSiO post-perovskite at the atomic scale. Both [001] screw and edge dislocations exhibit spontaneous dissociation in (010) into two symmetric partials characterized by the presence of <100> component. In case of edge dislocations, dissociation occurs into ½<101> partials, while for the screw dislocations the <100> component reaches only 15%. Under applied stress, both 001 screw and edge dislocations behave similarly. Above the Peierls stress, the two partials glide together while keeping their stacking-fault widths (~11 and ~42 Å for the screw and edge dislocations, respectively) constant. The Peierls stress opposed to the glide of 001 screw dislocations is 3 GPa, while that of edge dislocations is 33% lower. Relying on the observed characteristics of the dislocation cores, we estimate the efficiency of 001 dislocation glide under the - conditions relevant to the lowermost mantle and demonstrate that dislocation creep for this slip system would occur in the so-called athermal regime where lattice friction for the considered slip system vanishes when the temperature rises above the critical value of ~2,000 K.