The crystal–liquid interface of a body‐centered‐cubic‐forming substance: Computer simulations of the r − 6 potential
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Issue Date
1989-09-01Author
Laird, Brian Bostian
Haymet, A. D. J.
Publisher
American Institute of Physics
Type
Article
Article Version
Scholarly/refereed, publisher version
Metadata
Show full item recordAbstract
The interfaces between a bcc crystal and its melt are studied by molecular dynamics simulation. Three distinct crystal/melt interfaces, (100), (111), and (110) are studied. For all interfaces the variation with z, the coordinate perpendicular to the interfacial plane, of the single particle density (averaged over the directions perpendicular to z) and the diffusion constant are measured. Although the 10–90 widths of the density peak‐height profiles differ significantly among the three interfaces (6, 9, and 7 molecular diameters, respectively), the corresponding 10–90 widths of the diffusion constant profiles are nearly identical with a common value of about four molecular diameters. This leads to the conclusion that the differences in apparent structural width are due primarily to geometric considerations and not to differences in average local molecular environments.
Description
This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/91/6/10.1063/1.456897.
ISSN
0021-9606Collections
Citation
Laird, Brian Bostian; Haymet, A. D. J. (1989). "The crystal–liquid interface of a body‐centered‐cubic‐forming substance: Computer simulations of the r − 6 potential." The Journal of Chemical Physics, 91(6):3638. http://dx.doi.org/10.1063/1.456897
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