Simulation of the hard-sphere crystal–melt interface
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Issue Date
1998-06-01Author
Davidchack, Ruslan L.
Laird, Brian Bostian
Publisher
American Institute of Physics
Type
Article
Article Version
Scholarly/refereed, publisher version
Metadata
Show full item recordAbstract
In this work, we examine in detail the structure and dynamics of the face-centered cubic (100) and (111) crystal–melt interfaces for systems consisting of approximately 104 hard spheres using molecular dynamics simulation. A detailed analysis of the data is performed to calculate density, pressure, and stress profiles (on both fine and coarse scales), as well as profiles for the diffusion and orientational ordering. The strong dependence of the coarse-grained profiles on the averaging procedure is discussed. Calculations of 2-D density contours in the planes perpendicular to the interface show that the transition from crystal to fluid occurs over a relatively narrow region (over only 2–3 crystal planes) and that these interfacial planes consist of coexisting crystal- and fluidlike domains that are quite mobile on the time scale of the simulation. We also observe the creation and propagation of vacancies into the bulk crystal.
Description
This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/108/22/10.1063/1.476396.
ISSN
0021-9606Collections
Citation
Davidchack, Ruslan L.; Laird, Brian B. (1998). "Simulation of the hard-sphere crystal–melt interface." The Journal of Chemical Physics, 108(22):9452. http://dx.doi.org/10.1063/1.476396
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