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Atomistic simulation has been used to probe the energetics of defects, dopant\u2010vacancy association, nanoscale cluster formation, and oxide\u2010ion transport in mixed\u2010conducting CaTiO<jats:sub>3<\/jats:sub>. The most favorable energetics for trivalent dopant substitution on the Ti site are found for Mn<jats:sup>3+<\/jats:sup> and Sc<jats:sup>3+<\/jats:sup>. Dopant\u2010vacancy association is predicted for pair clusters and neutral trimers. Low binding energies are found for Sc<jats:sup>3+<\/jats:sup> in accordance with the high oxide\u2010ion conductivity of Sc\u2010doped CaTiO<jats:sub>3<\/jats:sub>. The preferred location for Fe<jats:sup>4+<\/jats:sup> is in a hexacoordinated site, which supports experimental evidence that Fe<jats:sup>4+<\/jats:sup> promotes the termination of defect chains and increases disorder. A higher oxide\u2010ion migration energy for a vacancy mechanism is predicted along a pathway adjacent to an Fe<jats:sup>3+<\/jats:sup> ion rather than Fe<jats:sup>4+<\/jats:sup> and Ti<jats:sup>4+<\/jats:sup>, consistent with the higher observed activation energies for ionic transport in reduced CaTi(Fe)O<jats:sub>3\u2013\u03b4<\/jats:sub>.<\/jats:p>","DOI":"10.1002\/adfm.200600632","type":"journal-article","created":{"date-parts":[[2007,2,3]],"date-time":"2007-02-03T04:25:25Z","timestamp":1170476725000},"page":"905-912","source":"Crossref","is-referenced-by-count":65,"title":["Atomistic Study of a CaTiO<sub>3<\/sub>\u2010Based Mixed Conductor: Defects, Nanoscale Clusters, and Oxide\u2010Ion Migration"],"prefix":"10.1002","volume":"17","author":[{"given":"G.\u2009C.","family":"Mather","sequence":"first","affiliation":[]},{"given":"M.\u2009S.","family":"Islam","sequence":"additional","affiliation":[]},{"given":"F.\u2009M.","family":"Figueiredo","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2007,2,9]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.200401406"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1038\/nature03261"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp013301j"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01009258"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1151-2916.2004.tb07501.x"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0167-2738(03)00151-6"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0038-1098(99)00153-2"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.126536"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1497199"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jnucmat.2004.09.021"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0928-4931(02)00319-3"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1039\/b405676k"},{"key":"e_1_2_1_14_2","doi-asserted-by":"crossref","unstructured":"H.\u2009J.\u2009M. 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