Molecular Dynamics Simulation of the Structure and Ion Transport in the Ce1 – xGdxO2 – δ|YSZ Heterosystemстатья
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Дата последнего поиска статьи во внешних источниках: 24 апреля 2018 г.
Аннотация:Molecular dynamics simulation has been used to develop a realistic atomistic model of two-layer Ce1 – xGdxO2 – δ|YSZ heterosystem. It is shown that Ce1 – xGdxO2 – δ and YSZ layers (about 15 and 16 A thick, respectively) retain their crystal structure on the whole. The main structural distortions are found to occur near the Ce1 – xGdxO2 – δ|YSZ geometric interface, within a narrow interfacial region of few angstroms thick.
Both the generalized diffusion characteristics of the system as a whole and the oxygen diffusion coefficients in the layers are calculated, and the diffusion activation energies are determined.