Abstract
We report here the results of a molecular dynamics simulation study carried out on a specially simplified model of sodium β″-alumina. The simplifications made allowed us to explore in detail longer-range spatial correlations in the distribution of mobile ions than could otherwise have been possible. Our calculations satisfy strict stability requirements, and clearly reproduce the relaxation of sodium ions around vacancies. They also show the formation of a superlattice with the same periodicity as that observed experimentally. We also present a simple way to compare ionic distributions obtained by X-ray diffraction with those derived from the simulated ion trajectories.
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