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

Kenji Tsuruta, 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 2009

Fingerprint

Aluminum Oxide
Electronic structure
Molecular dynamics
Alumina
aluminum oxides
ceramics
molecular dynamics
Crystal atomic structure
Edge dislocations
electronic structure
edge dislocations
Computer simulation
atomic structure
simulation
Experiments
interactions

Keywords

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

ASJC Scopus subject areas

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

Cite this

Classical and hybrid density-functional/classical molecular dynamics study of dislocation core in alumina ceramic. / Tsuruta, Kenji; Koyama, Toshiyuki; Ogata, Shuji.

In: Materials Transactions, Vol. 50, No. 5, 05.2009, p. 1015-1018.

Research output: Contribution to journalArticle

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