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dc.contributor.authorGale, Julian
dc.contributor.authorWright, Kathleen
dc.contributor.authorWalker, A.
dc.contributor.authorSlater, B.
dc.date.accessioned2017-01-30T15:34:58Z
dc.date.available2017-01-30T15:34:58Z
dc.date.created2008-11-12T23:25:36Z
dc.date.issued2005
dc.identifier.citationGale, Julian and Wright, Kathleen and Walker, Andrew and Slater, Ben. 2005. Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology. Physical Chemistry Chemical Physics 7: 3227-3234.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/47678
dc.identifier.doi10.1039/b505612h
dc.description.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.

dc.publisherRoyal Society of Chemistry
dc.titleAtomic scale modelling of the cores of dislocations in complex materials part 1: methodology
dc.typeJournal Article
dcterms.source.volume7
dcterms.source.startPage3227
dcterms.source.endPage3234
dcterms.source.titlePhysical Chemistry Chemical Physics
curtin.note

This article was originally published by the Royal Society of Chemistry.

curtin.note

It may not be further made available or distributed.

curtin.identifierEPR-578
curtin.accessStatusOpen access
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science


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