title: Modeling defects and plasticity in MgSiO3post-perovskite: Part 1-generalized stacking faults.
abstract: In this work, we examine the transferability of a pairwise potential model (derived for MgSiO3perovskite) to accurately compute the excess energies of the generalized stacking faults (GSF, also calledγ-surfaces) in MgSiO3post-perovskite. All calculations have been performed at 120 GPa, a pressure relevant to the D″ layer. Taking into account an important aspect of crystal chemistry for complex materials, we consider in detail all possible locations of slip planes in the post-perovskite structure. Theγ-surface calculations emphasize the easiness of glide of slip systems with the smallest shear vector [100] and of the [001](010) slip system. Our results are in agreement with previous ab initio calculations. This validates the use the chosen potential model for further full atomistic modeling of dislocations in MgSiO3post-perovskite.
authors.affiliation: Unité Matériaux et Transformations - UMR CNRS 8207 - Bat C6, Université Lille 1, 59655 Villeneuve d'Ascq Cedex, France.
authors.forename: Alexandra M
authors.initials: AM
authors.lastname: Goryaeva
authors.affiliation: Unité Matériaux et Transformations - UMR CNRS 8207 - Bat C6, Université Lille 1, 59655 Villeneuve d'Ascq Cedex, France.
authors.forename: Philippe
authors.initials: P
authors.lastname: Carrez
authors.affiliation: Unité Matériaux et Transformations - UMR CNRS 8207 - Bat C6, Université Lille 1, 59655 Villeneuve d'Ascq Cedex, France.
authors.forename: Patrick
authors.initials: P
authors.lastname: Cordier
keywords: Generalized stacking faults; High pressure; MgSiO3 post-perovskite