Classical and hybrid density-functional/classical molecular dynamics study of dislocation core in alumina ceramic

Kenji Tsurata, Toshiyuki Koyama, Shuji Ogata

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

We perform molecular-dynamics simulations to investigate the atomic and electronic structures of a basal edge dislocation in α-Al 2O3. The core structure consisting of two non-stoichiometric partial dislocations, which has been recently proposed by an experiment, is examined by an empirical interatomic-potential model and by a hybrid quantum/classical approach. The atomic rearrangements in the full and in the partial dislocation cores are analyzed. The local electronic structure in the full dislocation core is evaluated by the density-functional method applied for a quantum-cluster region in the hybrid simulations. Interaction potentials between partial dislocations are investigated by the classical model. Results preliminarily obtained show that the partials aligned normal to a basal plane ({0001}) has a short-ranged repulsive nature approximately within 8 Å.

Original languageEnglish
Pages (from-to)1015-1018
Number of pages4
JournalMaterials Transactions
Volume50
Issue number5
DOIs
Publication statusPublished - May 1 2009

Keywords

  • Alumina
  • Dislocation core
  • Hybrid quantum/classical method
  • Molecular dynamics

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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