Jump to main content
Jump to site search

Issue 17, 2005
Previous Article Next Article

Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology

Author affiliations

Abstract

Dislocations influence many properties of crystalline solids, including plastic deformation, growth and dissolution, diffusion and the formation of polytypes. Some of these processes can be described using continuum methods but this approach fails when a description of the structure of the core is required. To progress in these types of problems, an atomic scale model is essential. So far, atomic scale modelling of the cores of dislocations has been limited to systems with rather simple crystal structures. In this article, we describe modifications to current methodology, which have been used for strongly ionic materials with simple structures. These modifications permit the study of dislocation cores in more structurally complex materials.

Graphical abstract: Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology

Back to tab navigation
Please wait while Download options loads

Publication details

The article was received on 22 Apr 2005, accepted on 06 Jul 2005 and first published on 03 Aug 2005


Article type: Paper
DOI: 10.1039/B505612H
Citation: Phys. Chem. Chem. Phys., 2005,7, 3227-3234
  •   Request permissions

    Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology

    A. M. Walker, J. D. Gale, B. Slater and K. Wright, Phys. Chem. Chem. Phys., 2005, 7, 3227
    DOI: 10.1039/B505612H

Search articles by author