Abstract
We have carried out NPT Molecular Dynamics and Monte Carlo simulations of molten CsAu at its stoichiometric composition. We are reporting results for thermal, dynamical and structural properties. The total structure factor is in very good agreement with experimental data. Our model predicts strong correlations between Au− ions and indicates the presence of Au− dimers even at temperatures much above the melting point (913 K). The results confirm that liquid CsAu seems to behave as a conventional ionic system although the specific nature of the interactions between Au− ions. This conclusion is supported by the theoretical informations on the structure and on the ionic diffusion.
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