MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
Classical and Hybrid Density-Functional/Classical Molecular Dynamics Study of Dislocation Core in Alumina Ceramic
Kenji TsurutaToshiyuki KoyamaShuji Ogata
Author information
JOURNALS FREE ACCESS

2009 Volume 50 Issue 5 Pages 1015-1018

Details
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.

Information related to the author
© 2009 The Japan Institute of Metals and Materials
Previous article Next article
feedback
Top