Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations

Simple item page
dc.contributor.advisorBritton, David Ten_ZA
dc.contributor.advisorHärting, Margiten_ZA
dc.contributor.authorRaji, Abdulrafiu Tundeen_ZA
dc.date.accessioned2015-01-03T05:44:22Z
dc.date.available2015-01-03T05:44:22Z
dc.date.issued2010en_ZA
dc.descriptionIncludes bibliographical references (leaves 123-136).en_ZA
dc.description.abstractDensity-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.en_ZA
dc.identifier.apacitationRaji, A. T. (2010). <i>Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations</i>. (Thesis). University of Cape Town ,Faculty of Science ,Department of Physics. Retrieved from http://hdl.handle.net/11427/11139en_ZA
dc.identifier.chicagocitationRaji, Abdulrafiu Tunde. <i>"Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations."</i> Thesis., University of Cape Town ,Faculty of Science ,Department of Physics, 2010. http://hdl.handle.net/11427/11139en_ZA
dc.identifier.citationRaji, A. 2010. Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations. University of Cape Town.en_ZA
dc.identifier.ris TY - Thesis / Dissertation AU - Raji, Abdulrafiu Tunde AB - 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. DA - 2010 DB - OpenUCT DP - University of Cape Town LK - https://open.uct.ac.za PB - University of Cape Town PY - 2010 T1 - Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations TI - Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations UR - http://hdl.handle.net/11427/11139 ER - en_ZA
dc.identifier.urihttp://hdl.handle.net/11427/11139
dc.identifier.vancouvercitationRaji AT. Formation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulations. [Thesis]. University of Cape Town ,Faculty of Science ,Department of Physics, 2010 [cited yyyy month dd]. Available from: http://hdl.handle.net/11427/11139en_ZA
dc.language.isoengen_ZA
dc.publisher.departmentDepartment of Physicsen_ZA
dc.publisher.facultyFaculty of Scienceen_ZA
dc.publisher.institutionUniversity of Cape Town
dc.subject.otherPhysicsen_ZA
dc.titleFormation and dynamics of defects in pure and ion implanted a-titanium studied by quantum simulationsen_ZA
dc.typeDoctoral Thesis
dc.type.qualificationlevelDoctoral
dc.type.qualificationnamePhDen_ZA
uct.type.filetypeText
uct.type.filetypeImage
uct.type.publicationResearchen_ZA
uct.type.resourceThesisen_ZA
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
thesis_sci_2010_raji_a.pdf
Size:
3.34 MB
Format:
Adobe Portable Document Format
Description:
Download
Collections
PhD / Doctoral