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

Walker, A. M. and Gale, J. D. and Slater, B. and Wright, K. (2005) Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology. Physical Chemistry Chemical Physics, 7 (17). pp. 3227-3234. ISSN 1463-9076 DOI https://doi.org/10.1039/b505612h

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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.

Item Type:	Article
Uncontrolled Keywords:	NIL AREP
Subjects:	03 - Mineral Sciences
Divisions:	03 - Mineral Sciences
Journal or Publication Title:	Physical Chemistry Chemical Physics
Volume:	7
Page Range:	pp. 3227-3234
Identification Number:	https://doi.org/10.1039/b505612h
Depositing User:	Sarah Humbert
Date Deposited:	12 Aug 2010 14:44
Last Modified:	23 Jul 2013 10:00
URI:	http://eprints.esc.cam.ac.uk/id/eprint/1870

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