The characteristics of vacancy-jump motions in Matlockite structures such as BaFCl were examined by means of molecular dynamics simulations. The activation energy for vacancy migration, and the mean-square displacements of individual ions, were calculated for a bulk model which contained Schottky-type defects. These consisted of one metal-ion vacancy plus 2 halogen-ion vacancies. The probable mechanism for the vacancy migration process, and for the anisotropy in ionic conductivity, were explained in terms of structural factors and the unit cell.

Vacancy Migration Properties of BaFCl Obtained by Molecular Dynamics Simulation. T.Kurobori, M.Yoshiura, M.Liu, Y.Hirose: Japanese Journal of Applied Physics - 2, 1999, 38[8B], L948-50