Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures

<p>This data repository contains data related to the paper Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures, Phys. Rev. Lett. 120, 165501 (2018), DOI: <a href="https://doi.org/10.1103/PhysRevLett.120.165501">10.1103/PhysRevLett.120.165501 </a>by Ulf R. Pedersen, Thomas B. Schrøder, and Jeppe C. Dyre.</p><p>&nbsp;</p><p>Abstract of the paper:</p><p>The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquids</p><p>and the glass transition. For very long simulations, the viscous KA system crystallizes, however, by phase separating</p><p>into a pure A particle phase forming a fcc crystal. We present the thermodynamic phase diagram for KA-type mixtures</p><p>consisting of up to 50% small (B) particles showing, in particular, that the melting temperature of the standard KA</p><p>system at liquid density 1.2 is 1.028(3) in A particle Lennard-Jones units. At large B particle concentrations, the</p><p>system crystallizes into the CsCl crystal structure. The eutectic corresponding to the fcc and CsCl structures is cutoff</p><p>in a narrow interval of B particle concentrations around 26% at which the bipyramidal orthorhombic PuBr3 structure is</p><p>the thermodynamically stable phase. The melting temperature's variation with B particle concentration at two constant</p><p>pressures, as well as at the constant density 1.2, is estimated from simulations at pressure 10.19 using isomorph</p><p>theory. Our data demonstrate approximate identity between the melting temperature and the onset temperature below which</p><p>viscous dynamics appears. Finally, the nature of the solid-liquid interface is briefly discussed.</p>