Freezing of soft spheres: A critical test for weighted-density-functional theories
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Issue Date
1990-10-15Author
Laird, Brian Bostian
Kroll, D. M.
Publisher
American Physical Society
Type
Article
Article Version
Scholarly/refereed, publisher version
Metadata
Show full item recordAbstract
We study the freezing properties of systems with inverse-power and Yukawa interactions (soft spheres), using recently developed weighted-density-functional theories. We find that the modified weighted-density-functional approximation (MWDA) of Denton and Ashcroft yields results for the liquid to face-centered-cubic (fcc) structure transition that represent a significant improvement over those of earlier ‘‘second-order’’ density-functional freezing theories; however, this theory, like the earlier ones, fails to predict any liquid to body-centered-cubic (bcc) transition, even under conditions where the computer simulations indicate that this should be the equilibrium solid structure. In addition, we show that both the modified effective-liquid approximation (MELA) of Baus [J. Phys. Condens. Matter 2, 2111 (1990)] and the generalized effective-liquid approximation of Lutsko and Baus [Phys. Rev. Lett. 64, 761 (1990)], while giving excellent results for the freezing of hard spheres, fail completely to predict freezing into either fcc or bcc solid phases for soft inverse-power potentials. We also give an alternate derivation of the MWDA that makes clearer its connection to earlier theories.
Description
This is the publisher's version, also available electronically from http://journals.aps.org/pra/abstract/10.1103/PhysRevA.42.4810
ISSN
1050-2947Collections
Citation
Laird, Brian Bostian; Kroll, D. M. (1990). "Freezing of soft spheres: A critical test for weighted-density-functional theories." Physical Review A, 42:4810. http://dx.doi.org/10.1103/PhysRevA.42.4810
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