Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology
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 r...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
Royal Society of Chemistry
2005
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| Online Access: | http://hdl.handle.net/20.500.11937/47678 |
| _version_ | 1848757899979915264 |
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| author | Gale, Julian Wright, Kathleen Walker, A. Slater, B. |
| author_facet | Gale, Julian Wright, Kathleen Walker, A. Slater, B. |
| author_sort | Gale, Julian |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T09:35:26Z |
| format | Journal Article |
| id | curtin-20.500.11937-47678 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:35:26Z |
| publishDate | 2005 |
| publisher | Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-476782017-09-13T16:03:35Z Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology Gale, Julian Wright, Kathleen Walker, A. Slater, B. 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. 2005 Journal Article http://hdl.handle.net/20.500.11937/47678 10.1039/b505612h Royal Society of Chemistry fulltext |
| spellingShingle | Gale, Julian Wright, Kathleen Walker, A. Slater, B. Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology |
| title | Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology |
| title_full | Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology |
| title_fullStr | Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology |
| title_full_unstemmed | Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology |
| title_short | Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology |
| title_sort | atomic scale modelling of the cores of dislocations in complex materials part 1: methodology |
| url | http://hdl.handle.net/20.500.11937/47678 |