Molecular Dynamics Simulation of Ion Transport in Na(+)- Ba(2+)-Beta -Alumina

摘要

Computer modeling has received much attention both as a means of explainingexperimental results and as a predictive tool. Molecular dynamics (MD) simulations, in particular, have been used to study various fast ion conductors. The work described in this paper involves the use of MD to study the mixed ion effect in Na+Ba2+-beta -alumina. Single crystal compositions of Na+-Ba2+-beta -alumina were prepared using standard techniques. Conductivity was determined as a function of temperature and composition using an a.c. impedance technique.