Atomic scale modelling of the cores of dislocations in complex materials part 1: methodologyw
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چکیده
Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London, UK W1S 4BS. E-mail: [email protected]; Fax: þ61 (0)2 6125 8253; Tel: þ61 (0)2 6125 4076 Department of Earth Sciences, University College London, Gower Street, London, UK WC1E 6BT Nanochemistry Research Institute, Department of Applied Chemistry, Curtin University of Technology, P.O. Box U1987, Perth, 6845, Western Australia Department of Chemistry, Christopher Ingold Laboratories, University College London, 20 Gordon Street, London, UK WC1H 0AJ
منابع مشابه
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 required. To progress in these types of problems, an atomic scale model is essential. So far, atom...
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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 materia...
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تاریخ انتشار 2005