Density functional theory of freezing: Analysis of crystal density

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Issue Date
1987-09-01Author
Laird, Brian Bostian
McCoy, John D.
Haymet, A. D. J.
Publisher
American Institute of Physics
Type
Article
Article Version
Scholarly/refereed, publisher version
Metadata
Show full item recordAbstract
The density functional theory of freezing is used to study the liquid to crystal phase transition in the hardsphere and Lennard‐Jones systems. An important step in the calculation is the parametrization of the solid phase average single particle density ρ(r). In this work two popular parametrizations are compared. The first method is a general Fourier decomposition of the periodic solid density in which the amplitude of each (non‐symmetry‐related) Fourier component is treated as an independent parameter. The second parametrization, which is more restrictive but easier to implement, approximates the solid density as a sum of Gaussian peaks centered at the sites of a periodic lattice. The two methods give essentially identical results for the phase diagrams for the two systems studied, but the crystal density predicted by the Fourier method exhibits significant anisotropies which are excluded from the Gaussian representation by construction.
Description
This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/87/9/10.1063/1.453663
ISSN
0021-9606Collections
Citation
Laird, Brian Bostian; McCoy, John D.; Haymet, A. D. J. (1987). "Density functional theory of freezing: Analysis of crystal density." The Journal of Chemical Physics, 87(9):5449-5456. http://dx.doi.org/10.1063/1.453663
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