{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/45277"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/45277","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Oxygen diffusion through titanium and other HCP metals","abstract":"Titanium alloys, due to their high tensile strength, low density, and excellent corrosion resistance, have great potential in aerospace and medical implant applications. However, Ti alloy properties are very sensitive to oxygen content and readily oxidizes at high temperatures. Ab initio density functional theory calculations are utilized to study the atomistic mechanism of oxygen diffusion in titanium as well as the effect of substitutional solutes on oxygen diffusivity. Oxygen is found to reside at three interstitials in alpha-titanium, the octahedral, hexahedral, and crowdion sites. Transitions between these interstitial sites form a complex diffusion network in which almost all pathways contribute to diffusion. The interaction energy between oxygen and 45 substitutional solutes are calculated and used to predict how each solute changes oxygen diffusion through titanium. Additionally, the energetics and diffusion pathways for oxygen in 14 other hexagonal closed-packed (HCP) elements are studied, revealing that in most HCP systems the ground-state for oxygen is not the large octahedral site.","abstract_html":"Titanium alloys, due to their high tensile strength, low density, and excellent corrosion resistance, have great potential in aerospace and medical implant applications. However, Ti alloy properties are very sensitive to oxygen content and readily oxidizes at high temperatures. Ab initio density functional theory calculations are utilized to study the atomistic mechanism of oxygen diffusion in titanium as well as the effect of substitutional solutes on oxygen diffusivity. Oxygen is found to reside at three interstitials in alpha-titanium, the octahedral, hexahedral, and crowdion sites. Transitions between these interstitial sites form a complex diffusion network in which almost all pathways contribute to diffusion. The interaction energy between oxygen and 45 substitutional solutes are calculated and used to predict how each solute changes oxygen diffusion through titanium. Additionally, the energetics and diffusion pathways for oxygen in 14 other hexagonal closed-packed (HCP) elements are studied, revealing that in most HCP systems the ground-state for oxygen is not the large octahedral site.","abstract_has_math":false,"creators":["Wu, Henry"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Materials Science & Engr","degree_department":null,"school":null,"contributors":["Trinkle, Dallas R.","Averback, Robert S.","Bellon, Pascal","Ertekin, Elif"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2013,"date_issued":"2013-08-22T16:34:25Z","date_published":"2013-08-22T16:34:25Z","updated_at":"2026-07-22T22:25:34Z","subjects":["Titanium","Oxygen","Diffusion","Hexagonal Closed-Packed (HCP)","Density Function Theory (DFT)"],"languages":["en"],"rights":["Copyright 2013 Henry Wu"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/45277","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Trinkle, Dallas R.","Averback, Robert S.","Bellon, Pascal","Ertekin, Elif"]},{"key":"dc:creator","label":"Author","values":["Wu, Henry"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2013-08-22T16:34:25Z","2013-08"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Materials Science & Engr"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Titanium","Oxygen","Diffusion","Hexagonal Closed-Packed (HCP)","Density Function Theory (DFT)"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2013 Henry Wu"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/45277"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Titanium alloys, due to their high tensile strength, low density, and excellent corrosion resistance, have great potential in aerospace and medical implant applications. However, Ti alloy properties are very sensitive to oxygen content and readily oxidizes at high temperatures. Ab initio density functional theory calculations are utilized to study the atomistic mechanism of oxygen diffusion in titanium as well as the effect of substitutional solutes on oxygen diffusivity. Oxygen is found to reside at three interstitials in alpha-titanium, the octahedral, hexahedral, and crowdion sites. Transitions between these interstitial sites form a complex diffusion network in which almost all pathways contribute to diffusion. The interaction energy between oxygen and 45 substitutional solutes are calculated and used to predict how each solute changes oxygen diffusion through titanium. Additionally, the energetics and diffusion pathways for oxygen in 14 other hexagonal closed-packed (HCP) elements are studied, revealing that in most HCP systems the ground-state for oxygen is not the large octahedral site.","Item withdrawn by Mark Zulauf (zulauf@illinois.edu) on 2013-05-16T18:41:08Z Item was in collections: University of Illinois Theses & Dissertations (ID: 1) No. of bitstreams: 1 Wu_Henry.pdf: 4233849 bytes, checksum: 46082f98d42b2b85397ef79263b1fe18 (MD5)","Made available in DSpace on 2013-08-22T16:34:25Z (GMT). No. of bitstreams: 2 Henry_Wu.pdf: 4233849 bytes, checksum: 46082f98d42b2b85397ef79263b1fe18 (MD5) license.txt: 4058 bytes, checksum: 89c7dc4fd4a791e3eefad784c3b22b89 (MD5)"]},{"key":"dc:title","label":"Title","values":["Oxygen diffusion through titanium and other HCP metals"]}]}],"canonical_facts":{"dc:contributor":["Trinkle, Dallas R.","Averback, Robert S.","Bellon, Pascal","Ertekin, Elif"],"dc:creator":["Wu, Henry"],"dc:date":["2013-08-22T16:34:25Z","2013-08"],"dc:description":["Titanium alloys, due to their high tensile strength, low density, and excellent corrosion resistance, have great potential in aerospace and medical implant applications. However, Ti alloy properties are very sensitive to oxygen content and readily oxidizes at high temperatures. Ab initio density functional theory calculations are utilized to study the atomistic mechanism of oxygen diffusion in titanium as well as the effect of substitutional solutes on oxygen diffusivity. Oxygen is found to reside at three interstitials in alpha-titanium, the octahedral, hexahedral, and crowdion sites. Transitions between these interstitial sites form a complex diffusion network in which almost all pathways contribute to diffusion. The interaction energy between oxygen and 45 substitutional solutes are calculated and used to predict how each solute changes oxygen diffusion through titanium. Additionally, the energetics and diffusion pathways for oxygen in 14 other hexagonal closed-packed (HCP) elements are studied, revealing that in most HCP systems the ground-state for oxygen is not the large octahedral site.","Item withdrawn by Mark Zulauf (zulauf@illinois.edu) on 2013-05-16T18:41:08Z Item was in collections: University of Illinois Theses & Dissertations (ID: 1) No. of bitstreams: 1 Wu_Henry.pdf: 4233849 bytes, checksum: 46082f98d42b2b85397ef79263b1fe18 (MD5)","Made available in DSpace on 2013-08-22T16:34:25Z (GMT). No. of bitstreams: 2 Henry_Wu.pdf: 4233849 bytes, checksum: 46082f98d42b2b85397ef79263b1fe18 (MD5) license.txt: 4058 bytes, checksum: 89c7dc4fd4a791e3eefad784c3b22b89 (MD5)"],"dc:identifier":["http://hdl.handle.net/2142/45277"],"dc:language":["en"],"dc:rights":["Copyright 2013 Henry Wu"],"dc:subject":["Titanium","Oxygen","Diffusion","Hexagonal Closed-Packed (HCP)","Density Function Theory (DFT)"],"dc:title":["Oxygen diffusion through titanium and other HCP metals"],"dc:type":["text"],"thesis:degree_discipline":["Materials Science & Engr"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:25:34Z"}