Insulator-insulator and insulator-conductor transitions in the phase diagram of aluminium trichloride

Romina Ruberto, Giorgio Pastore, Mario P. Tosi

Abstract


We report a classical computer-simulation study of the phase diagram of AlCl3 in the pressure-temperature (p, T) plane, showing (i) that melting from a layered crystal structure occurs into a molecular liquid at low (p, T) and into a dissociated ionic liquid at high (p, T), and (ii) that a broad transition from a molecular insulator to an ionic conductor takes place in the liquid state.

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DOI: http://dx.doi.org/10.1478/C1A0901001