**Modeling defects and plasticity in MgSiO3 post-perovskite: Part
1-generalized stacking faults**

AM Goryaeva and P Carrez and P Cordier, PHYSICS AND CHEMISTRY OF MINERALS, 42, 781-792 (2015).

DOI: 10.1007/s00269-015-0762-9

In this work, we examine the transferability of a pairwise potential
model (derived for MgSiO3 perovskite) to accurately compute the excess
energies of the generalized stacking faults (GSF, also called gamma-
surfaces) in MgSiO3 post-perovskite. All calculations have been
performed at 120 GPa, a pressure relevant to the DaEuro(3) 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. The gamma-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 MgSiO3 post-perovskite.

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