摘要:Influence of doping and oxygen vacancy concentrations on oxygen ion or oxygen vacancy(V)migration energies of SmxCe1-xO2-δ(x=0.0625,0.125,0.25 andδ=0.0625,0.125)systems using a GGA+U method are studied.Calculated results show that advantage migration types change from V→O2-to O2-→as x andδincrease.For V→O2-migrations of the Sm0.0625Ce0.9375O1.9375 and Sm0.125Ce0.875O1.9375 systems,electrostatic attractions between Sm"and V,defect associations between Ce3 and V,and steric hindrances of Sm3+affect the migration energies.For O2→V migrations of the Sm0.125Ce0.875O1.875 and Sm0.25Ce0.75O1.875 systems,migration energies of O2-are affected by electrostatic repulsions between Sm3+and O2-and defect associations between Ce3+and V.Increases of the oxygen vacancy and Sm3+doping concentrations benefit the oxygen ion and vacancy migrations,respectively.
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Journal of Rare Earths Journal of Bionic Engineering Journal of Earth Science Chinese Journal of Chemical Engineering Chinese Journal of Mechanical Engineering Journal of Genetics and Genomics Chinese Annals of Mathematics Series B Journal of Iron and Steel Research Journal of Systems Engineering and Electronics Journal of Integrative Plant Biology Chinese Annals of Mathematics,Series B Chinese Journal of Integrative Medicine