Classical and Hybrid Density-Functional/Classical Molecular Dynamics Study of Dislocation Core in Alumina Ceramic

• Tsuruta Kenji

  Graduate School of Natural Science and Technology, Okayama University

• Koyama Toshiyuki

  Computational Materials Science Center, National Institute for Materials Science

• Ogata Shuji

  Graduate School of Engineering, Nagoya Institute of Technology

Abstract

We perform molecular-dynamics simulations to investigate the atomic and electronic structures of a basal edge dislocation in α-Al₂O₃. 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.

Journal

• MATERIALS TRANSACTIONS

  MATERIALS TRANSACTIONS 50 (5), 1015-1018, 2009

  The Japan Institute of Metals and Materials

Keywords

• molecular dynamics
• hybrid quantum/classical method
• dislocation core
• alumina

Details

• CRID: 1390282679226045056
• NII Article ID: 10024814432
• NII Article ID: 130004454210
• NII Book ID: AA1151294X
• DOI: 10.2320/matertrans.mc200833
• ISSN: 13475320
• ISSN: 13459678
• NDL BIB ID: 10214088
• Web Site: http://id.ndl.go.jp/bib/10214088
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I10214088
• Web Site: https://www.jstage.jst.go.jp/article/matertrans/50/5/50_MC200833/_pdf
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed