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

被引：27

作者：

Ferre, Denise ^{[1
]}

Carrez, Philippe ^{[1
]}

Cordier, Patrick ^{[1
]}

机构：

[1] Univ Sci & Tech Lille Flandres Artois, CNRS, Lab Struct Etat Solide, UMR 8008, F-59655 Villeneuve Dascq, France

来源：

PHYSICS OF THE EARTH AND PLANETARY INTERIORS | 2007年 / 163卷 / 1-4期

关键词：

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

D O I：

10.1016/j.pepi.2007.05.011

中图分类号：

P3 [地球物理学]; P59 [地球化学];

学科分类号：

0708 ; 070902 ;

摘要：

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. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：283 / 291

页数：9

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