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

Walker, Andrew; Gale, Julian D; Slater, Ben; Wright, Kate


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...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/b505716g


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