Abstract
We present molecular dynamics simulation of an interionic force model of liquid AlCl3 along a few paths in the temperature-density plane. These paths include (1) an isobar and an isochore starting from the experimental standard freezing point (SFP), and (2) high-temperature isotherms starting from the isochore passing through the SFP. Our calculations show: the dissociation of dimers and higher molecular clusters into monomers with increasing temperature both along the experimental atmospheric pressure isobar and along the SFP isochore; and the pressure-induced molecular-to-ionic (MI) transition accompanied by, or followed by, solidification on increasing density along the two isotherms. The high-pressure solid structure is of the same layer type, with 6-fold coordinated metal ions, met at standard pressure. Crossing of the mean square displacements of the two ionic species provides a clear signal of the MI transition in the liquid. We discuss the consistency of our results with recent X-ray diffraction experiments on AlCl3 under pressure.
Acknowledgements
M.P.T. thanks Prof. V.E. Kratsov and the Condensed Matter and Statistical Physics Section of the Abdus Salam International Center for Theoretical Physics in Trieste for their hospitality.