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Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations
Includes bibliographical references (leaves 123-136).
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| Main Author: | |
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| Other Authors: | |
| Format: | Thesis |
| Language: | English |
| Published: |
Department of Physics
2015
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| _version_ | 1867613842187485184 |
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| access_status_str | Open Access |
| author | Raji, Abdulrafiu Tunde |
| author2 | Britton, David T |
| author_browse | Britton, David T Raji, Abdulrafiu Tunde |
| author_facet | Britton, David T Raji, Abdulrafiu Tunde |
| author_sort | Raji, Abdulrafiu Tunde |
| collection | Thesis |
| description | Includes bibliographical references (leaves 123-136). |
| format | Thesis |
| id | oai:open.uct.ac.za:11427/11139 |
| institution | University of Cape Town (South Africa) |
| language | eng |
| last_indexed | 2026-06-10T12:42:34.259Z |
| license_str | Not specified — see source repository |
| provenance_str_mv | Harvested via OAI-PMH from UCTD — University of Cape Town Open Access Repository |
| publishDate | 2015 |
| publishDateRange | 2015 |
| publishDateSort | 2015 |
| publisher | Department of Physics |
| publisherStr | Department of Physics |
| record_format | dspace |
| source_str | UCTD — University of Cape Town Open Access Repository |
| spelling | oai:open.uct.ac.za:11427/11139 Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations Raji, Abdulrafiu Tunde Britton, David T Härting, Margit Physics Includes bibliographical references (leaves 123-136). Density-functional theory calculations have been performed to study energetics of defects formation and diffusion in pure and krypton implanted hexagonal closed-packed (h.c.p) titanium. We employed the ab initio electronic structure calculations to study the formation energies of Ti vacancies and divacancies, Kr interstitials, and the binding of Kr atoms and Ti vacancies to form defect complexes. In addition, we present results on the diffusion of vacancies, divacancies, as well as the substitutional and interstitial krypton atom in h.c.p Ti. The calculated monovacancy formation energy is 1.97eV, which is in excellent agreement with other theoretical calculations, and agrees qualitatively with published experimental results. 2015-01-03T05:44:22Z 2015-01-03T05:44:22Z 2010 Doctoral Thesis Doctoral PhD http://hdl.handle.net/11427/11139 eng application/pdf Department of Physics Faculty of Science University of Cape Town |
| spellingShingle | Physics Raji, Abdulrafiu Tunde Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations |
| thesis_degree_str | Doctoral |
| title | Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations |
| title_full | Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations |
| title_fullStr | Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations |
| title_full_unstemmed | Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations |
| title_short | Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations |
| title_sort | formation and dynamics of defects in pure and ion implanted a titanium studied by quantum simulations |
| topic | Physics |
| url | http://hdl.handle.net/11427/11139 |
| work_keys_str_mv | AT rajiabdulrafiutunde formationanddynamicsofdefectsinpureandionimplantedatitaniumstudiedbyquantumsimulations |