Yoon, Mi-Young Hwang, Kuk-Jin Byeon, Dae-Seop Kim, Joosun Hwang, Hae-Jin Jeong, Seong-Min 2024-01-20T07:35:01Z 2024-01-20T07:35:01Z 2021-09-05 2015-02 0002-7820 https://pubs.kist.re.kr/handle/201004/125804 Oxide ion conduction in orthorhombic perovskite structured oxides, La(0.9)A(0.1)InO(2.95) (A=Ca, Sr and Ba) is analyzed using molecular dynamics simulation. Factors influencing oxide ion conductivity of the compositions considered are analyzed using radial distribution function, bond energies between dopant and oxide ions, and the diffusion path. It is known that perovskite oxides with smaller ion size mismatch between host and dopant ions have higher electrical conductivities. However, exceptions exist, such as a La(0.9)A(0.1)InO(2.95) (A=Ca, Sr and Ba) system, where high electrical conductivities occur with large ion size mismatches. Based on this study, a dopant with smaller ion than host ion results in the formation of strong ionic bonds with oxide ions, suggesting that the A-site dopant should be larger than the host ion for forming weaker O-A bonds. Consequently, the trade-off between ion size mismatch and O-A bond needs to be considered for enhancing oxide ion conductivity of perovskite oxides. English WILEY MOLECULAR-DYNAMICS SIMULATION YTTRIA-STABILIZED ZIRCONIA DOPED SRTIO3 DIFFUSION TRANSPORT LAINO3 Computational Analysis of Oxide Ion Conduction in Orthorhombic Perovskite Structured La(0.9)A(0.1)InO(2.95) (A = Ca, Sr and Ba) Article 10.1111/jace.13294 1 JOURNAL OF THE AMERICAN CERAMIC SOCIETY, v.98, no.2, pp.515 - 519 JOURNAL OF THE AMERICAN CERAMIC SOCIETY 98 2 515 519 scie scopus 000348662400027 2-s2.0-84921471538 Materials Science, Ceramics Materials Science Article MOLECULAR-DYNAMICS SIMULATION YTTRIA-STABILIZED ZIRCONIA DOPED SRTIO3 DIFFUSION TRANSPORT LAINO3 SOFC