Insulator-conductor transition in liquid aluminium trichloride

We report molecular-dynamics simulations of ionic structure and diffusion in a pseudoclassical model of AlCl3 over a wide region of the pressure-temperature (p, T) plane. The model melts from a layer crystal into a molecular liquid at low (p, T) and into a dissociated ionic liquid at high (p, T), in accord with x-ray diffraction studies of the AlCl3 material. We show that pressure drives a broad liquid-liquid transition from a molecular insulator to an ionic conductor and trace the transition line in the (p, T) plane. This line has a negative dp/dT slope and appears to branch out from an anomaly in the melting curve. (c) 2008 Elsevier B.V. All rights reserved.