Simulations of binary hard-sphere crystal-melt interfaces: Interface between a one-component fcc crystal and a binary fluid mixture

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Issue Date
2002-01-01Author
Sibug-Aga, Rachel
Laird, Brian Bostian
Publisher
American Institute of Physics
Type
Article
Article Version
Scholarly/refereed, publisher version
Metadata
Show full item recordAbstract
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 α=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.
Description
This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/116/8/10.1063/1.1436078
ISSN
0021-9606Collections
Citation
Sibug-Aga, Rachel; Laird, Brian Bostian. (2002). "Simulations of binary hard-sphere crystal-melt interfaces: Interface between a one-component fcc crystal and a binary fluid mixture." The Journal of Chemical Physics, 116(8):3410-3419. http://dx.doi.org/10.1063/1.1436078
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