Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology
dc.contributor.author | Gale, Julian | |
dc.contributor.author | Wright, Kathleen | |
dc.contributor.author | Walker, A. | |
dc.contributor.author | Slater, B. | |
dc.date.accessioned | 2017-01-30T15:34:58Z | |
dc.date.available | 2017-01-30T15:34:58Z | |
dc.date.created | 2008-11-12T23:25:36Z | |
dc.date.issued | 2005 | |
dc.identifier.citation | Gale, 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.uri | http://hdl.handle.net/20.500.11937/47678 | |
dc.identifier.doi | 10.1039/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.publisher | Royal Society of Chemistry | |
dc.title | Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology | |
dc.type | Journal Article | |
dcterms.source.volume | 7 | |
dcterms.source.startPage | 3227 | |
dcterms.source.endPage | 3234 | |
dcterms.source.title | Physical 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.identifier | EPR-578 | |
curtin.accessStatus | Open access | |
curtin.faculty | Department of Applied Chemistry | |
curtin.faculty | Division of Engineering, Science and Computing | |
curtin.faculty | Faculty of Science |