Molecular Dynamics Simulation of the Structure and Ion Transport in the Ce1 – xGdxO2 – δ|YSZ Heterosystem

Abstract

Molecular dynamics simulation has been used to develop a realistic atomistic model of two-layer Ce_{1 – x}Gd_xO_{2 – δ}|YSZ heterosystem. It is shown that Ce_{1 – x}Gd_xO_{2 – δ} and YSZ layers (about 15 and 16 Å thick, respectively) retain their crystal structure on the whole. The main structural distortions are found to occur near the Ce_{1 – x}Gd_xO_{2 – 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.