Atomic scale modelling of the cores of dislocations in complex materials part 2: applications.

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 2: applications. Physical Chemistry Chemical Physics, 7 (17). pp. 3235-3242. ISSN 1463-9076 DOI 10.1039/B505716G

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Abstract

In an accompanying article, we have described a methodology for the simulation of dislocations in structurally complex materials. We illustrate the applicability of this method through studies of screw dislocations in a structurally simple ionic ceramic (MgO), a molecular ionic mineral (forsterite, Mg2SiO4), a semi-ionic zeolite (siliceous zeolite A) and a covalent molecular crystalline material (the pharmaceutical, orthorhombic paracetamol-II). We focus on the extent of relaxation and the structure of the dislocation cores and comment on similarities and points of disparity between these materials. It is found that the magnitude of the relaxation varies from material to material and does not simply correlate with the magnitude of the principal elastic constants in an easily predictable fashion, or with the size of the cohesive lattice energy or length of the Burgers vector, which emphasises the need to model the non-linear forces and atomic structure of the core.

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. 3235-3242
Identification Number: 10.1039/B505716G
Depositing User: Sarah Humbert
Date Deposited: 12 Aug 2010 14:58
Last Modified: 23 Jul 2013 10:00
URI: http://eprints.esc.cam.ac.uk/id/eprint/1871

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