{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/108528"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/108528","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Fast ion conduction in solid electrolyte materials: An investigation of the relationship between lattice dynamics, geometric frustration induced disorder, and ionic conductivity","abstract":"The student, William Gustafson, accepted the attached license on 2020-07-21 at 14:32.","abstract_html":"The student, William Gustafson, accepted the attached license on 2020-07-21 at 14:32.","abstract_has_math":false,"creators":["Gustafson, William"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"M.S.","degree_level":"Thesis","degree_discipline":"Mechanical Engineering","degree_department":null,"school":null,"contributors":["Ertekin, Elif"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2020,"date_issued":"2020-10-07T21:00:07Z","date_published":"2020-10-07T21:00:07Z","updated_at":"2026-07-22T22:24:48Z","subjects":["Ionic Conductivity","Lattice Dynamics","Geometric Frustration"],"languages":["en"],"rights":["Copyright 2020 William Gustafson"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/108528","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Ertekin, Elif"]},{"key":"dc:creator","label":"Author","values":["Gustafson, William"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2020-10-07T21:00:07Z","2020-07-22","2020-08"]},{"key":"dc:type","label":"Dc Type","values":["text","Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Mechanical Engineering"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.S."]},{"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":["Ionic Conductivity","Lattice Dynamics","Geometric Frustration"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2020 William Gustafson"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/108528"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["The student, William Gustafson, accepted the attached license on 2020-07-21 at 14:32.","The student, William Gustafson, submitted this Thesis for approval on 2020-07-21 at 14:44.","This Thesis was approved for publication on 2020-07-22 at 10:44.","DSpace SAF Submission Ingestion Package generated from Vireo submission #15713 on 2020-10-02 at 15:15:08","Countless industries rely on lithium ion batteries for dependable energy storage. As society continues to evolve and move towards integration of more electric powered devices and vehicles, battery technologies must innovate to provide these many industries with larger voltage solutions while maintaining or reducing battery size and weight. Examples of large industries that would benefit from improved energy storage technology include consumer electronics, electric vehicles, and renewable energy. All solid state batteries have the potential for higher voltages and safer use as they are more resistant to combustion. Solid electrolytes are currently an obstacle preventing wide scale deployment of solid state batteries as a material has yet to be found that satisfies the required properties of high ionic conductivity and voltage stability against both the cathode and anode. Computational methods can be used as a relatively fast way to discern material properties that could potentially be used to predict new solid electrolytes. However, current theories and known material properties that describe ionic conductivity are not practical for use in high-throughput (HT) prediction algorithms. In order to find better descriptors of ionic conductivity for use in a HT screening one must first have a better physical understanding of superionic conductors and how they differ from regular ion conductors. Pursuing this topic, we studied the lattice dynamical properties and cation disorder of a known superionic conductor, sodium beta-alumina, and compared the results to similar studies conducted on recently synthesized lithium halide materials, Li3YCl6 and LiCs2YCl6. Density functional theory was used to find optimum geometries and calculate the energies of each configuration and the forces experienced by each atom. The harmonic approximation was then used to extrapolate from these results and calculate phonon properties of each material. The superionic conductor, sodium beta alumina, was found to have a soft sodium sub-lattice that is isolated from a stiff anion framework of alumina. In contrast, the fast lithium conducting halide material Li3YCl6 has a soft lithium sublattice that is not isolated from its soft anion framework made up of Y and Cl. Lastly, LiCs2YCl6 is found to have similar phonon properties to Li3YCl6, but exhibits no discernible lithium conductivity. Both sodium beta alumina and Li3YCl6 exhibit frustration in their respective mobile ion sublattices, which leads to disorder of the mobile ion, unlike LiCs2YCl6 which has no frustration or observable disorder in the crystal lattice. Thus having disorder in the mobile ion sublattice is important when searching for a fast ion conductor, whereas having a soft lattice and weak bonding in the material does not always imply fast ion conduction. In addition to disorder, superionic conductors often possess a soft mobile ion sublattice accompanied by a stiff anion framework in which the mobile ion sublattice is free to move about.","Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2020-10-02 without embargo terms","Made available in DSpace on 2020-10-07T21:00:07Z (GMT). No. of bitstreams: 3 GUSTAFSON-THESIS-2020.pdf: 11853319 bytes, checksum: 3a065bbd75ce67d4e7b8fd572882589b (MD5) main.tex: 90567 bytes, checksum: b172e37281058edd167fd64066388676 (MD5) LICENSE.txt: 4214 bytes, checksum: 656e111d657654a43d9907a0fc8355ac (MD5) Previous issue date: 2020-07-22"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Fast ion conduction in solid electrolyte materials: An investigation of the relationship between lattice dynamics, geometric frustration induced disorder, and ionic conductivity"]}]}],"canonical_facts":{"dc:contributor":["Ertekin, Elif"],"dc:creator":["Gustafson, William"],"dc:date":["2020-10-07T21:00:07Z","2020-07-22","2020-08"],"dc:description":["The student, William Gustafson, accepted the attached license on 2020-07-21 at 14:32.","The student, William Gustafson, submitted this Thesis for approval on 2020-07-21 at 14:44.","This Thesis was approved for publication on 2020-07-22 at 10:44.","DSpace SAF Submission Ingestion Package generated from Vireo submission #15713 on 2020-10-02 at 15:15:08","Countless industries rely on lithium ion batteries for dependable energy storage. As society continues to evolve and move towards integration of more electric powered devices and vehicles, battery technologies must innovate to provide these many industries with larger voltage solutions while maintaining or reducing battery size and weight. Examples of large industries that would benefit from improved energy storage technology include consumer electronics, electric vehicles, and renewable energy. All solid state batteries have the potential for higher voltages and safer use as they are more resistant to combustion. Solid electrolytes are currently an obstacle preventing wide scale deployment of solid state batteries as a material has yet to be found that satisfies the required properties of high ionic conductivity and voltage stability against both the cathode and anode. Computational methods can be used as a relatively fast way to discern material properties that could potentially be used to predict new solid electrolytes. However, current theories and known material properties that describe ionic conductivity are not practical for use in high-throughput (HT) prediction algorithms. In order to find better descriptors of ionic conductivity for use in a HT screening one must first have a better physical understanding of superionic conductors and how they differ from regular ion conductors. Pursuing this topic, we studied the lattice dynamical properties and cation disorder of a known superionic conductor, sodium beta-alumina, and compared the results to similar studies conducted on recently synthesized lithium halide materials, Li3YCl6 and LiCs2YCl6. Density functional theory was used to find optimum geometries and calculate the energies of each configuration and the forces experienced by each atom. The harmonic approximation was then used to extrapolate from these results and calculate phonon properties of each material. The superionic conductor, sodium beta alumina, was found to have a soft sodium sub-lattice that is isolated from a stiff anion framework of alumina. In contrast, the fast lithium conducting halide material Li3YCl6 has a soft lithium sublattice that is not isolated from its soft anion framework made up of Y and Cl. Lastly, LiCs2YCl6 is found to have similar phonon properties to Li3YCl6, but exhibits no discernible lithium conductivity. Both sodium beta alumina and Li3YCl6 exhibit frustration in their respective mobile ion sublattices, which leads to disorder of the mobile ion, unlike LiCs2YCl6 which has no frustration or observable disorder in the crystal lattice. Thus having disorder in the mobile ion sublattice is important when searching for a fast ion conductor, whereas having a soft lattice and weak bonding in the material does not always imply fast ion conduction. In addition to disorder, superionic conductors often possess a soft mobile ion sublattice accompanied by a stiff anion framework in which the mobile ion sublattice is free to move about.","Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2020-10-02 without embargo terms","Made available in DSpace on 2020-10-07T21:00:07Z (GMT). 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