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

Physical Review Letters
Ulf R PedersenJeppe C Dyre

Abstract

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 simulations, the viscous KA system crystallizes, however, by phase separating into a pure A particle phase forming a fcc crystal. We present the thermodynamic phase diagram for KA-type mixtures consisting of up to 50% small (B) particles showing, in particular, that the melting temperature of the standard KA system at liquid density 1.2 is 1.028(3) in A particle Lennard-Jones units. At large B particle concentrations, the system crystallizes into the CsCl crystal structure. The eutectic corresponding to the fcc and CsCl structures is cutoff in a narrow interval of B particle concentrations around 26% at which the bipyramidal orthorhombic PuBr_{3} structure is the thermodynamically stable phase. The melting temperature's variation with B particle concentration at two constant pressures, as well as at the constant density 1.2, is estimated from simulations at pressure 10.19 using isomorph theory. Our data demonstrate approximate identity between the melting temperature and the onset temperature below which viscous dynamics appears. Finally, the nature of the solid-liquid int...Continue Reading

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Citations

Sep 10, 2018·The Journal of Chemical Physics·Zhongquan ChenRichard K Bowles
Nov 6, 2018·The Journal of Chemical Physics·R E RyltsevK Yu Shunyaev
Dec 12, 2018·The Journal of Chemical Physics·Jeppe C Dyre
Mar 10, 2019·The Journal of Chemical Physics·Ulf R Pedersen
Apr 20, 2019·Physical Review. E·Stephen D W HannamGary Bryant
Jun 10, 2020·Proceedings of the National Academy of Sciences of the United States of America·Zhen Zhang, Walter Kob
Jun 13, 2020·Physical Review Letters·Praveen K BommineniMichael Engel
Aug 29, 2020·Nature Communications·Ian H BellTrond S Ingebrigtsen
May 16, 2019·Soft Matter·Éric Brillaux, Francesco Turci
Mar 25, 2019·The Journal of Chemical Physics·Dan WeiPeter Harrowell
Mar 15, 2020·Physical Review. E·Vinay VaibhavPinaki Chaudhuri
Nov 30, 2019·The Journal of Chemical Physics·D M HeyesJ C Dyre
Feb 1, 2020·Physical Review Letters·Joyjit Chattoraj, Massimo Pica Ciamarra
Apr 17, 2020·The Journal of Chemical Physics·Thomas B Schrøder, Jeppe C Dyre
Feb 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Federico Lucco Castello, Panagiotis Tolias
Mar 10, 2021·The Journal of Chemical Physics·Saeed MehriJeppe C Dyre

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