Diffusion in Fast-Ion Conductor Calcia-Stabilized Zirconia: a Molecular Dynamics Study

Molecular dynamics simulation technique is used to investigate the ionic conduction property of the fast-ion conductor calcia-stabilized zirconia (CSZ). The theoretical results coincide with experimental measurements well. It is suggested that the dopant cation distribution is a key factor controlling the ionic conduction property of the CSZ electrolytes, which can be used as a rule in the microstructure designing and controlling in material processing.