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Local thermodynamic mapping for effective liquid density-functional theoryThe structural-mapping approximation introduced by Lutsko and Baus (1990) in the generalized effective-liquid approximation is extended to include a local thermodynamic mapping based on a spatially dependent effective density for approximating the solid phase in terms of the uniform liquid. This latter approximation, called the local generalized effective-liquid approximation (LGELA) yields excellent predictions for the free energy of hard-sphere solids and for the conditions of coexistence of a hard-sphere fcc solid with a liquid. Moreover, the predicted free energy remains single valued for calculations with more loosely packed crystalline structures, such as the diamond lattice. The spatial dependence of the weighted density makes the LGELA useful in the study of inhomogeneous solids.
Document ID
19920053742
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Kyrlidis, Agathagelos
(NASA Headquarters Washington, DC United States)
Brown, Robert A.
(MIT Cambridge, MA, United States)
Date Acquired
August 15, 2013
Publication Date
April 15, 1992
Publication Information
Publication: Physical Review A
Volume: 45
Issue: 8, Ap
ISSN: 1050-2947
Subject Category
Thermodynamics And Statistical Physics
Accession Number
92A36366
Distribution Limits
Public
Copyright
Other

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