| Autor: |
Pedersen, Ulf R., Schrøder, Thomas B., Dyre, Jeppe C. |
| Rok vydání: |
2018 |
| Předmět: |
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| Zdroj: |
Phys. Rev. Lett. 120, 165501 (2018) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1103/PhysRevLett.120.165501 |
| Popis: |
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 an 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 cut-off in a narrow interval of B particle concentrations around 26\% at which the bipyramidal orthorhombic ${\rm PuBr_3}$ 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 $1.2$, is estimated from the 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 interface is briefly discussed. |
| Databáze: |
arXiv |
| Externí odkaz: |
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