First principles determination of dislocations properties of MgSiO3 perovskite at 30 GPa based on the Peierls-Nabarro model

作者：Ferre Denise^*; Carrez Philippe; Cordier Patrick

来源：Physics of the Earth and Planetary Interiors, 2007, 163(1-4): 283-291.

DOI：10.1016/j.pepi.2007.05.011

• MgSiO3 perovskite
• deformation mechanisms
• dislocations
• slip systems
• first-principle calculations
• Peierls-Nabarro model

We present here a numerical modelling of dislocations in MgSiO3 perovskite at 30 GPa. The dislocation core structures and properties are calculated through the Peierls-Nabarro model using generalised stacking fault (GSF) results as an input. The GSF are determined from first-principle calculations using VASP. The dislocation properties such as planar core spreading and Peierls stresses are determined for the following slip systems: [100](0 10), [100](001), [010](100), [010](001), [001](100), [001](010), [001]((1) over bar 10), [(1) over bar 10](001) and [110]((1) over bar 10) of the orthorhombic (Pbnm) perovskite structure.

• 出版日期2007-8-15