{"id":{"repo_id":"cape-town","oai_identifier":"oai:open.uct.ac.za:11427/11139"},"canonical_url":"https://search.dev.ndltd.org/etd/cape-town/oai:open.uct.ac.za:11427/11139","repository":{"repo_id":"cape-town","name":"University of Cape Town","base_url":"https://open.uct.ac.za/oai/request"},"display":{"title":"Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations","abstract":"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.","abstract_html":"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.","abstract_has_math":false,"creators":["Raji, Abdulrafiu Tunde"],"institution":"Department of Physics","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":["Britton, David T","Härting, Margit"],"committee_chairs":[],"committee_members":[],"year":2010,"date_issued":"2010","date_published":"2010","updated_at":"2026-07-22T22:23:36Z","subjects":[],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/11427/11139","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Britton, David T","Härting, Margit"]},{"key":"dc:creator","label":"Author","values":["Raji, Abdulrafiu Tunde"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2015-01-03T05:44:22Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2015-01-03T05:44:22Z"]},{"key":"dc:date.issued","label":"Date","values":["2010"]},{"key":"dc:publisher.department","label":"Dc Publisher Department","values":["Department of Physics"]},{"key":"dc:publisher.institution","label":"Dc Publisher Institution","values":["University of Cape Town"]},{"key":"dc:type","label":"Dc Type","values":["Doctoral Thesis"]},{"key":"dc:type.qualificationlevel","label":"Dc Type Qualificationlevel","values":["Doctoral"]},{"key":"dc:type.qualificationname","label":"Dc Type Qualificationname","values":["PhD"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/11427/11139"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Includes bibliographical references (leaves 123-136)."]},{"key":"dc:description.abstract","label":"Abstract","values":["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."]},{"key":"dc:title","label":"Title","values":["Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations"]}]}],"canonical_facts":{"dc:contributor.advisor":["Britton, David T","Härting, Margit"],"dc:creator":["Raji, Abdulrafiu Tunde"],"dc:date.accessioned":["2015-01-03T05:44:22Z"],"dc:date.available":["2015-01-03T05:44:22Z"],"dc:date.issued":["2010"],"dc:description":["Includes bibliographical references (leaves 123-136)."],"dc:description.abstract":["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."],"dc:identifier.uri":["http://hdl.handle.net/11427/11139"],"dc:language.iso":["eng"],"dc:publisher.department":["Department of Physics"],"dc:publisher.institution":["University of Cape Town"],"dc:title":["Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations"],"dc:type":["Doctoral Thesis"],"dc:type.qualificationlevel":["Doctoral"],"dc:type.qualificationname":["PhD"]},"updated_at":"2026-07-22T22:23:36Z"}