Molecular dynamics simulation of fast-ion conduction in SrCl₂. II. Distribution of ions and specific heat anomaly

For pt.I see ibid., vol.13, no.10, p.1901 (1980). A molecular dynamics study of fast-ion conduction in SrCl 2 is continued. The average distributions of cations and anions in the unit cell at temperatures just below, and several hundred degrees above, the simulated transition temperature are compared. Even in the highly conducting state it is found that the anion distribution is mainly localised on the anion regular sites. Results are presented for the radial distribution functions, which show that the anions are much more weakly correlated than the cations. Examination of the temperature dependence of the internal energy of the simulated system demonstrates the existence of an anomaly in the transition region, whose magnitude is in rough agreement with experimental data.