{"614097":{"#nid":"614097","#data":{"type":"event","title":"PhD Proposal by  Lei Zhang","body":[{"value":"\u003Cp\u003E\u003Cstrong\u003ETHE SCHOOL OF MATERIALS SCIENCE AND ENGINEERING\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EGEORGIA INSTITUTE OF TECHNOLOGY\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EUnder the provisions of the regulations for the degree\u003C\/strong\u003E\u003Cbr \/\u003E\r\n\u003Cbr \/\u003E\r\n\u003Cstrong\u003EDOCTOR OF PHILOSOPHY\u003C\/strong\u003E\u003Cbr \/\u003E\r\n\u003Cbr \/\u003E\r\n\u003Cstrong\u003Eon Friday, November 16, 2018\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003E3:00 PM\u003C\/strong\u003E\u003Cbr \/\u003E\r\n\u003Cstrong\u003Ein Love 295\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003Ewill be held the\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EDISSERTATION PROPOSAL\u0026nbsp;DEFENSE\u003C\/strong\u003E\u003Cbr \/\u003E\r\n\u003Cbr \/\u003E\r\n\u003Cstrong\u003Efor\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003ELei Zhang\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003E\u0026quot;ATOMIC LEVEL SIMULATIONS OF PROTON CONDUCTING BAHFO\u003Csub\u003E3\u0026nbsp;\u003C\/sub\u003EWITH A\/B-SITE DOPANTS\u0026quot;\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003ECommittee Members:\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EProf. Meilin Liu, Advisor, MSE\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EProf. Rampi Ramprasad, MSE\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EProf. Ting Zhu, ME\/MSE\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EProf. Angus Wilkinson, CHEM\/MSE\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EProf. Jean Luc Bredas, CHEM\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EAbstract:\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n\r\n\u003Cp\u003EBarium hafnate, i.e. BaHfO\u003Csub\u003E3\u0026nbsp;\u003C\/sub\u003Eis one of the most promising proton conducting perovskites. The material\u0026rsquo;s proton conductivity at intermediate temperature range (~500 Celsius) provides the commercialization chance for it to be solid state electrolyte in proton conducting solid oxide fuel cells (SOFCs). Although a considerable amount of computational and experimental research on similar perovskite systems, e.g. BaZrO\u003Csub\u003E3\u003C\/sub\u003E, BaCeO\u003Csub\u003E3\u003C\/sub\u003E, BaSnO\u003Csub\u003E3\u003C\/sub\u003Ehave been carried out, there is very limited research effort on BaHfO\u003Csub\u003E3\u003C\/sub\u003E. In this proposal, we take advantage of atomic level simulation techniques to gain electronic and atomic level insight in A\/B-site doped BaHfO\u003Csub\u003E3\u003C\/sub\u003E. The proposed simulation technique is so-called \u0026ldquo;\u003Cem\u003Eab-initio\u0026nbsp;\u003C\/em\u003Ethermodynamics\u0026rdquo;, coupling density functional theory based first-principles calculations with statistical thermodynamic theory. Specific theories or models include defect formation energy calculation, finite temperature vibrational energy calculation via phonon frequencies evaluation under harmonic approximation, proton migration along minimum energy pathway via transition state theory, and configurational entropy contribution via cluster-expansion and Monte-Carlo method. A variety of relevant properties are investigated, including hydration percentage governed by hydration Gibbs free energy, proton diffusivity by proton migration barrier, microscopic defect-clustering between dopant-oxygen vacancy and dopant-proton due to enthalpic and entropic balance. All the above properties are sensitive to chemical dopants in the lattice, i.e. Li, Na, K, Rb, Cs on A-site, and Sc, Y, La, Gd, Lu, Al, Ga, In on B-site. The goal is to understand the fundamental mechanism in BaHfO\u003Csub\u003E3\u0026nbsp;\u003C\/sub\u003Eupon various chemical dopants, and achieve rational dopant selection and doping concentration optimization in BaHfO\u003Csub\u003E3\u003C\/sub\u003E. The computation workflow built in this proposal will be extremely useful in proton conducting solid state electrolyte design and give a broader impact to the community of solid state ionics.\u003C\/p\u003E\r\n","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":"","field_summary_sentence":[{"value":"ATOMIC LEVEL SIMULATIONS OF PROTON CONDUCTING BAHFO3 WITH A\/B-SITE DOPANTS"}],"uid":"27707","created_gmt":"2018-11-09 20:42:32","changed_gmt":"2018-11-09 20:42:32","author":"Tatianna Richardson","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2018-11-16T15:00:00-05:00","event_time_end":"2018-11-16T17:00:00-05:00","event_time_end_last":"2018-11-16T17:00:00-05:00","gmt_time_start":"2018-11-16 20:00:00","gmt_time_end":"2018-11-16 22:00:00","gmt_time_end_last":"2018-11-16 22:00:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"groups":[{"id":"221981","name":"Graduate Studies"}],"categories":[],"keywords":[{"id":"102851","name":"Phd proposal"}],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1788","name":"Other\/Miscellaneous"}],"invited_audience":[{"id":"78761","name":"Faculty\/Staff"},{"id":"78771","name":"Public"},{"id":"174045","name":"Graduate students"},{"id":"78751","name":"Undergraduate students"}],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[],"email":[],"slides":[],"orientation":[],"userdata":""}}}