WANG Tao ¹, HAN Lu ¹, WANG Sen ¹, REFSON Keith ²
(1. School of High Temperature Materials and Magnesite Resources Engineering, University of Science and Technology Liaoning,
Anshan 114051, Liaoning, China; 2. Rutherford Appleton Laboratory, Chilton, Didcot, Oxford shire OX11 0QX, UK)

Abstract: Oxygen diffusion in CaO-stabilized zirconia with heterogeneous calcium distribution has been studied by molecular dynamic simulation with Moldy software. The results illustrate that oxygen diffusion in CSZ is controlled by calcium distribution, and oxygen can diffuse through Ca-Ca interval. Oxygen diffusion coefficient of a calcium-rich area is higher than that of a calcium-scarce. The radial distribution function shows that, in a calcium-rich area, the amplitude of calcium near an equilibrium position increases, so does the probability of oxygen diffusion through Ca-Ca interval, which promotes the diffusion of oxygen.

Key words: molecular dynamics; oxygen diffusion; radial distribution function