Sommaire:

The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquids and the glass transition. For very long runs the viscous KA system crystallizes, however, by phase separating into a pure A particle phase forming an FCC crystal. We present the phase diagram for KA-type mixtures showing, in particular, that the freezing temperature of the standard KA system at liquid density 1.2 is 1.028(3). At large B particle concentrations the system crystallizes into the CsCl crystal structure. The eutectic corresponding to the FCC and CsCl structures is cut-off in a narrow interval of B particle concentrations around 25% at which the PuBr 3 structure is the thermodynamically stable phase. The melting temperature’s variation with B particle concentration at two other pressures, as well as at the constant density 1.2, are predicted from the simulations using isomorph theory; interface-pinning simulations confirm these predictions. Our data demonstrate approximate identity between the melting temperature and the
onset temperature below which viscous dynamics appears.

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