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

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

Aug 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007pepi..163..283f&link_type=abstract

Physics of the Earth and Planetary Interiors, Volume 163, Issue 1-4, p. 283-291.

Physics

8

Scientific paper

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: [1 0 0](0 1 0), [1 0 0](0 0 1), [0 1 0](1 0 0), [0 1 0](0 0 1), [0 0 1](1 0 0), [0 0 1](0 1 0), [001](1¯10), [1¯10](001) and [110](1¯10) of the orthorhombic (Pbnm) perovskite structure.

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