Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
Home » Research » Publications

Just another WordPress site - Ruhr-Universität Bochum

Theoretical investigation of {110} generalized stacking faults and their relation to dislocation behavior in perovskite oxides

P. Hirel, P. Marton, M. Mrovec, C. Elsässer

Acta Materialia, 58, 6072-6079, (2010)

DOI: 10.1016/j.actamat.2010.07.025

Download: BibTEX

Studies of generalized stacking fault energy surfaces, or gamma-surfaces, provide a convenient and efficient source of information on possible dislocation dissociation mechanisms and favorable glide systems. We carried out an extensive theoretical investigation of the {110}gamma-surface for three technologically important perovskite oxides SrTiO3, BaTiO3, and PbTiO3. The calculations were performed using both a highly accurate first-principles density functional theory approach and simple empirical interatomic potentials The main characteristic features common to all {110}gamma-surfaces are the low energy path along the < 1 (1) over bar 0 > direction and the existence of a single local energy minimum along this path This minimum corresponds to an antiphase boundary that has been observed experimentally in dissociated dislocation cores in various perovskites The energy profiles obtained using the empirical potentials agree qualitatively well with the first-principles results but there are significant quantitative discrepancies. This comparison provides a valuable insight into the quality and limitations of empirical potentials for atomistic simulations of dislocations and other extended defects in these materials.

back
{"type":"article", "name":"p.hirel201010", "author":"P. Hirel and P. Marton and M. Mrovec and C. Elsässer", "title":"Theoretical investigation of {110} generalized stacking faults and their relation to dislocation behavior in perovskite oxides", "journal":"Acta Materialia", "volume":"58", "OPTnumber":"18", "OPTmonth":"10", "year":"2010", "OPTpages":"6072-6079", "OPTnote":"", "OPTkey":"", "DOI":"10.1016/j.actamat.2010.07.025"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N