Density functional theory of freezing for hexagonal symmetry: Comparison with Landau theory
Author(s) -
Brian B. Laird,
John D. McCoy,
A. D. J. Haymet
Publication year - 1988
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.453839
Subject(s) - density functional theory , landau theory , symmetry (geometry) , statistical physics , gaussian , order (exchange) , physics , hexagonal crystal system , condensed matter physics , quantum mechanics , mathematics , phase transition , chemistry , geometry , finance , economics , crystallography
Density functional theory, studied recently by us [J. Chem. Phys. 87, 5449 (1987)] is used to study the freezing of hard disks and hard spheres into crystals with hexagonal symmetry. Two different numerical techniques are used, namely a Gaussian approximation to the crystal density and a more general Fourier expansion of the crystal density. The results from these methods are compared with each other, more approximate versions of density functional theory, and computer simulations. In addition, we compare density functional theory with Landau theories of first order transitions, in which the free energy is expanded as a power series, usually in just one order parameter. We find that traditional Landau theory has little validity when applied to the freezing transition.
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