Monte Carlo Study of Solid Electrolytes
A simple version of the soft-core model for simple liquids for superionic conductors is proposed. That is, the model potential is composed of only the soft-core and Coulomb potentials, Monte Carlo simulations for two solid electrolytes, α-AgI and CaF2, are made using a fine-grained lattice for a 108-ion system and 324- or 96-ion systems respectively, at several temperatures. For both systems we have observed sublattice disordering over an appropriate temperature range. We have obtained the partial pair distribution functions, one body distribution of ions and mean square displacement of ions as a function of the Monte Carlo time-step. Our results compare satisfactorily with experiments and molecular dynamics calculations. It is found for CaF2 that as the temperature increases the fraction of anions in the tetrahedral locations shows a drop in magnitude over a narrow temperature range, and that results obtained for the fluctuations of potential energies in the superionic phase have a rather large system-size-dependency.
KeywordsSolid Electrolyte Monte Carlo Calculation Superionic Conductor Pair Distribution Function Simple Liquid
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