{"id":{"repo_id":"mit","oai_identifier":"oai:dspace.mit.edu:1721.1/79562"},"canonical_url":"https://search.dev.ndltd.org/etd/mit/oai:dspace.mit.edu:1721.1/79562","repository":{"repo_id":"mit","name":"MIT","base_url":"https://dspace.mit.edu/oai/request"},"display":{"title":"Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries","abstract":"A screening metric for diffusion limitations in lithium ion battery cathodes is derived using transition state theory and common materials properties. The metric relies on net activation barrier for lithium diffusion. Several cathode materials are screened using this approach: [beta]'-LiFePO4, hexagonal LiMnBO3, monoclinic LiMnBO3, Li 3Mn(CO3)(PO4), and Li9V3 (P2O7)3(PO4) 2. The activation barriers for the materials are determined using a combined approach. First, an empirical potential model is used to identify the lithium diffusion topology. Second, density functional theory is used to determine migration barriers. The accuracy of the empirical potential diffusion topologies, the density functional theory migration barriers, and the overall screening metric are compared against experimental evidence to validate the methodology. The accuracy of the empirical potential model is also evaluated against the density functional theory migration barriers.","abstract_html":"A screening metric for diffusion limitations in lithium ion battery cathodes is derived using transition state theory and common materials properties. The metric relies on net activation barrier for lithium diffusion. Several cathode materials are screened using this approach: [beta]'-LiFePO4, hexagonal LiMnBO3, monoclinic LiMnBO3, Li 3Mn(CO3)(PO4), and Li9V3 (P2O7)3(PO4) 2. The activation barriers for the materials are determined using a combined approach. First, an empirical potential model is used to identify the lithium diffusion topology. Second, density functional theory is used to determine migration barriers. The accuracy of the empirical potential diffusion topologies, the density functional theory migration barriers, and the overall screening metric are compared against experimental evidence to validate the methodology. The accuracy of the empirical potential model is also evaluated against the density functional theory migration barriers.","abstract_has_math":false,"creators":["Moore, Charles J. (Charles Jacob)"],"institution":"Massachusetts Institute of Technology","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":"Massachusetts Institute of Technology. Dept. of Materials Science and Engineering.","school":null,"contributors":[],"advisors":["Gerbrand Ceder."],"committee_chairs":[],"committee_members":[],"year":2012,"date_issued":"2012","date_published":"2012","updated_at":"2026-07-22T22:21:11Z","subjects":["Materials 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/1721.1/79562","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Gerbrand Ceder."]},{"key":"dc:contributor.department","label":"Department","values":["Massachusetts Institute of Technology. Dept. of Materials Science and Engineering."]},{"key":"dc:contributor.other","label":"Dc Contributor Other","values":["Massachusetts Institute of Technology. Dept. of Materials Science and Engineering."]},{"key":"dc:creator","label":"Author","values":["Moore, Charles J. 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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."]},{"key":"dc:rights.uri","label":"Rights URI","values":["http://dspace.mit.edu/handle/1721.1/7582"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/1721.1/79562"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2012.","Cataloged from PDF version of thesis.","Includes bibliographical references (p. 57-62)."]},{"key":"dc:description.abstract","label":"Abstract","values":["A screening metric for diffusion limitations in lithium ion battery cathodes is derived using transition state theory and common materials properties. The metric relies on net activation barrier for lithium diffusion. Several cathode materials are screened using this approach: [beta]'-LiFePO4, hexagonal LiMnBO3, monoclinic LiMnBO3, Li 3Mn(CO3)(PO4), and Li9V3 (P2O7)3(PO4) 2. The activation barriers for the materials are determined using a combined approach. First, an empirical potential model is used to identify the lithium diffusion topology. Second, density functional theory is used to determine migration barriers. The accuracy of the empirical potential diffusion topologies, the density functional theory migration barriers, and the overall screening metric are compared against experimental evidence to validate the methodology. The accuracy of the empirical potential model is also evaluated against the density functional theory migration barriers."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["S.M."]},{"key":"dc:title","label":"Title","values":["Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries"]}]}],"canonical_facts":{"dc:contributor.advisor":["Gerbrand Ceder."],"dc:contributor.department":["Massachusetts Institute of Technology. Dept. of Materials Science and Engineering."],"dc:contributor.other":["Massachusetts Institute of Technology. Dept. of Materials Science and Engineering."],"dc:creator":["Moore, Charles J. (Charles Jacob)"],"dc:date.accessioned":["2013-07-10T14:54:50Z"],"dc:date.available":["2013-07-10T14:54:50Z"],"dc:date.issued":["2012"],"dc:description":["Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2012.","Cataloged from PDF version of thesis.","Includes bibliographical references (p. 57-62)."],"dc:description.abstract":["A screening metric for diffusion limitations in lithium ion battery cathodes is derived using transition state theory and common materials properties. The metric relies on net activation barrier for lithium diffusion. Several cathode materials are screened using this approach: [beta]'-LiFePO4, hexagonal LiMnBO3, monoclinic LiMnBO3, Li 3Mn(CO3)(PO4), and Li9V3 (P2O7)3(PO4) 2. The activation barriers for the materials are determined using a combined approach. First, an empirical potential model is used to identify the lithium diffusion topology. Second, density functional theory is used to determine migration barriers. The accuracy of the empirical potential diffusion topologies, the density functional theory migration barriers, and the overall screening metric are compared against experimental evidence to validate the methodology. The accuracy of the empirical potential model is also evaluated against the density functional theory migration barriers."],"dc:description.degree":["S.M."],"dc:identifier.uri":["http://hdl.handle.net/1721.1/79562"],"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. 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