Physics and Chemistry of Minerals

, Volume 36, Issue 4, pp 233–239 | Cite as

Peierls dislocation modelling in perovskite (CaTiO3): comparison with tausonite (SrTiO3) and MgSiO3 perovskite

Original Paper

Abstract

We present here a numerical modelling study of dislocations in perovskite CaTiO3. The dislocation core structures and properties are calculated through the Peierls–Nabarro model using the generalized stacking fault (GSF) results as a starting model. The GSF are determined from first-principles calculations using the VASP code. The dislocation properties such as collinear, planar core spreading and Peierls stresses are determined for the following slip systems: [100](010), [100](001), [010](100), [010](001), [001](100), [001](010), \( [001](\bar{1}10), \)\( [\bar{1}10](001) \) and \( [110](\bar{1}10). \) All dislocations exhibit lattice friction, but glide appears to be easier for \( [\bar{1}10](001), \) [100](010) and [010](100). \( [110](\bar{1}10), \)\( [\bar{1}10](001), \)\( [001](\bar{1}10), \) [001](010) and [001](100) exhibit collinear dissociation. Comparing Peierls stresses among tausonite (SrTiO3), perovskite (CaTiO3) and MgSiO3 perovskite demonstrates the strong influence of orthorhombic distortions on lattice friction. However, and despite some quantitative differences, CaTiO3 appears to be a satisfactory analogue material for MgSiO3 perovskite as far as dislocation glide is concerned.

Keywords

CaTiO3 Perovskite Deformation mechanisms Dislocations Slip systems First-principle calculations PeierlsNabarro model 

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • Denise Ferré
    • 1
  • Philippe Carrez
    • 1
  • Patrick Cordier
    • 1
  1. 1.Laboratoire de Structure et Propriétés de l’Etat Solide, UMR CNRS 8008Université des Sciences et Technologies de Lille, Bat C6Villeneuve d’Ascq CedexFrance

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