dorsal/arxiv
View SchemaSimulations of binary hard-sphere crystal-melt interfaces:Interface between a one- component fcc crystal and a binary fluid mixture
| Authors | Rachel Sibug-Aga, Brian B. Laird |
|---|---|
| Categories | |
| ArXiv ID | physics/0201007 |
| URL | https://arxiv.org/abs/physics/0201007 |
| DOI | 10.1063/1.1436078 |
Abstract
The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase consists of a two-component mixture of hard spheres of differing size, with a size ratio $\alpha=0.414$. At low pressures this fluid coexists with a pure fcc crystal of the larger particles in which the small particles are immiscible. For two interfacial orientations, [100] and [111], the structure and dynamics within the interfacial region is studied and compared with previous simulations on single component hard-sphere interfaces. Among a variety of novel properties, it is observed that as the interface is traversed from fluid to crystal the diffusion constant of the larger particle vanishes before that of the small particle defining a region of the interface where the large particles are frozen in their crystal lattice, but the small particles exhibit significant mobility. This behavior was not seen in previous binary hard-sphere interface simulations with less asymmetric diameters.
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"abstract": "The crystal-melt interfaces of a binary hard-sphere fluid mixture in\ncoexistence with a single-component hard-sphere crystal is investigated using\nmolecular-dynamics simulation. In the system under study, the fluid phase\nconsists of a two-component mixture of hard spheres of differing size, with a\nsize ratio $\\alpha=0.414$. At low pressures this fluid coexists with a pure fcc\ncrystal of the larger particles in which the small particles are immiscible.\nFor two interfacial orientations, [100] and [111], the structure and dynamics\nwithin the interfacial region is studied and compared with previous simulations\non single component hard-sphere interfaces. Among a variety of novel\nproperties, it is observed that as the interface is traversed from fluid to\ncrystal the diffusion constant of the larger particle vanishes before that of\nthe small particle defining a region of the interface where the large particles\nare frozen in their crystal lattice, but the small particles exhibit\nsignificant mobility. This behavior was not seen in previous binary hard-sphere\ninterface simulations with less asymmetric diameters.",
"arxiv_id": "physics/0201007",
"authors": [
"Rachel Sibug-Aga",
"Brian B. Laird"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1063/1.1436078",
"title": "Simulations of binary hard-sphere crystal-melt interfaces:Interface between a one- component fcc crystal and a binary fluid mixture",
"url": "https://arxiv.org/abs/physics/0201007"
},
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