{"id":{"repo_id":"mit","oai_identifier":"oai:dspace.mit.edu:1721.1/44769"},"canonical_url":"https://search.dev.ndltd.org/etd/mit/oai:dspace.mit.edu:1721.1/44769","repository":{"repo_id":"mit","name":"MIT","base_url":"https://dspace.mit.edu/oai/request"},"display":{"title":"Hydrogen effects on the point defect spectrum in Fe-C alloys","abstract":"As part of a multi-scale approach for modeling hydrogen embrittlement in hardened steels we have investigated, employing density functional theory methods, the stability and concentrations of the point defect clusters present in metastable Fe-C-H alloys with vacancies. The defect spectrum is found to be strongly dependent on the local vacancy concentration, and for low hydrogen levels sharp highly non-linear changes in the defect cluster population are observed at critical vacancy concentrations. This critical-like behavior suggests an energy activation mechanism which can be characterized by an effective defect-cluster formation energy barrier. By analogy with similar activated processes such as the liquid-to-glass transition in super-cooled liquids, we postulate that this criticality is associated with the presence of deep wells in the energy landscape where chemical composition plays the role of generalized coordinate. Increases in the hydrogen content have the qualitative effect of reducing the slopes in the defect concentrations. The drastic sensitivity of the defect cluster spectrum to local changes in vacancy and impurity concentrations implies that in proximity of surfaces and extended defects multiple defect clusters become statistically significant and migration dependent phenomena, such as creep-relevant to hydrogen embrittlement-and super-diffusion, should be controlled by multiple activation barriers.","abstract_html":"As part of a multi-scale approach for modeling hydrogen embrittlement in hardened steels we have investigated, employing density functional theory methods, the stability and concentrations of the point defect clusters present in metastable Fe-C-H alloys with vacancies. The defect spectrum is found to be strongly dependent on the local vacancy concentration, and for low hydrogen levels sharp highly non-linear changes in the defect cluster population are observed at critical vacancy concentrations. This critical-like behavior suggests an energy activation mechanism which can be characterized by an effective defect-cluster formation energy barrier. By analogy with similar activated processes such as the liquid-to-glass transition in super-cooled liquids, we postulate that this criticality is associated with the presence of deep wells in the energy landscape where chemical composition plays the role of generalized coordinate. Increases in the hydrogen content have the qualitative effect of reducing the slopes in the defect concentrations. The drastic sensitivity of the defect cluster spectrum to local changes in vacancy and impurity concentrations implies that in proximity of surfaces and extended defects multiple defect clusters become statistically significant and migration dependent phenomena, such as creep-relevant to hydrogen embrittlement-and super-diffusion, should be controlled by multiple activation barriers.","abstract_has_math":false,"creators":["Monasterio Velásquez, Paul Rene"],"institution":"Massachusetts Institute of Technology","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":"Massachusetts Institute of Technology. Dept. of Nuclear Science and Engineering.","school":null,"contributors":[],"advisors":["Sidney Yip."],"committee_chairs":[],"committee_members":[],"year":2008,"date_issued":"2008","date_published":"2008","updated_at":"2026-07-22T22:21:04Z","subjects":["Nuclear Science and Engineering."],"languages":["eng"],"rights":["M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission."],"rights_urls":["http://dspace.mit.edu/handle/1721.1/7582"],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/1721.1/44769","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Sidney Yip."]},{"key":"dc:contributor.department","label":"Department","values":["Massachusetts Institute of Technology. Dept. of Nuclear Science and Engineering."]},{"key":"dc:contributor.other","label":"Dc Contributor Other","values":["Massachusetts Institute of Technology. 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The defect spectrum is found to be strongly dependent on the local vacancy concentration, and for low hydrogen levels sharp highly non-linear changes in the defect cluster population are observed at critical vacancy concentrations. This critical-like behavior suggests an energy activation mechanism which can be characterized by an effective defect-cluster formation energy barrier. By analogy with similar activated processes such as the liquid-to-glass transition in super-cooled liquids, we postulate that this criticality is associated with the presence of deep wells in the energy landscape where chemical composition plays the role of generalized coordinate. Increases in the hydrogen content have the qualitative effect of reducing the slopes in the defect concentrations. The drastic sensitivity of the defect cluster spectrum to local changes in vacancy and impurity concentrations implies that in proximity of surfaces and extended defects multiple defect clusters become statistically significant and migration dependent phenomena, such as creep-relevant to hydrogen embrittlement-and super-diffusion, should be controlled by multiple activation barriers."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["S.M."]},{"key":"dc:title","label":"Title","values":["Hydrogen effects on the point defect spectrum in Fe-C alloys"]}]}],"canonical_facts":{"dc:contributor.advisor":["Sidney Yip."],"dc:contributor.department":["Massachusetts Institute of Technology. Dept. of Nuclear Science and Engineering."],"dc:contributor.other":["Massachusetts Institute of Technology. Dept. of Nuclear Science and Engineering."],"dc:creator":["Monasterio Velásquez, Paul Rene"],"dc:date.accessioned":["2009-03-16T19:40:41Z"],"dc:date.available":["2009-03-16T19:40:41Z"],"dc:date.issued":["2008"],"dc:description":["Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Nuclear Science and Engineering, 2008.","\"May 2008.\"","Includes bibliographical references (p. 60-62)."],"dc:description.abstract":["As part of a multi-scale approach for modeling hydrogen embrittlement in hardened steels we have investigated, employing density functional theory methods, the stability and concentrations of the point defect clusters present in metastable Fe-C-H alloys with vacancies. The defect spectrum is found to be strongly dependent on the local vacancy concentration, and for low hydrogen levels sharp highly non-linear changes in the defect cluster population are observed at critical vacancy concentrations. This critical-like behavior suggests an energy activation mechanism which can be characterized by an effective defect-cluster formation energy barrier. By analogy with similar activated processes such as the liquid-to-glass transition in super-cooled liquids, we postulate that this criticality is associated with the presence of deep wells in the energy landscape where chemical composition plays the role of generalized coordinate. Increases in the hydrogen content have the qualitative effect of reducing the slopes in the defect concentrations. The drastic sensitivity of the defect cluster spectrum to local changes in vacancy and impurity concentrations implies that in proximity of surfaces and extended defects multiple defect clusters become statistically significant and migration dependent phenomena, such as creep-relevant to hydrogen embrittlement-and super-diffusion, should be controlled by multiple activation barriers."],"dc:description.degree":["S.M."],"dc:identifier.uri":["http://hdl.handle.net/1721.1/44769"],"dc:language.iso":["eng"],"dc:publisher":["Massachusetts Institute of Technology"],"dc:rights":["M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission."],"dc:rights.uri":["http://dspace.mit.edu/handle/1721.1/7582"],"dc:subject":["Nuclear Science and Engineering."],"dc:title":["Hydrogen effects on the point defect spectrum in Fe-C alloys"],"dc:type":["Thesis"]},"updated_at":"2026-07-22T22:21:04Z"}