Molecular dynamics simulations were performed in order to design a new perovskite O-ion conductor. The results suggested that (Sm1-xAx)AlO3-x/2 (A = Ca or Sr) exhibited a relatively high conductivity. Based upon this result, (Sm1-xCax)AlO3-x/2 (x = 0.1 to 0.22) compounds were synthesized in order to investigate the properties of O-ion conduction. The resultant conductivity agreed quantitatively with the calculated value for each Ca concentration. In this system, (Sm0.8Ca0.2)AlO2.9 had the highest conductivity (0.037S/cm) at 800C; with an ionic transference number of 0.96.

Materials Design of Perovskite-Based Oxygen Ion Conductor by Molecular Dynamics Method. Y.Yamamura, C.Ihara, S.Kawasaki, H.Sakai, K.Suzuki, S.Takami, M.Kubo, A.Miyamoto: Solid State Ionics, 2003, 160[1-2], 93-101