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Freezing: Density Functional Theory

  • A. D. J. Haymet

Abstract

At fixed pressure, as the temperature is decreased all liquids freeze. [Liquid helium at pressures below about 25 atm appears to be the only exception!] Why do liquids abandoned their random, ‘disordered’ structure, and form periodic arrays? As surprising as it seems, at present there is no molecular level, first principles theory of freezing or melting, even for the simplest materials. The prediction of phase diagrams is an important first step in understanding the crystal/melt interface, crystallization near equilibrium, and nucleation. Recently a new approximate theory for the freezing of classical liquids, known as the density functional (DF) theory, has been developed.1 The mathematical structure of the theory is simple enough that it provides an attractive starting point for theories of more complex, dynamical phenomena.

Keywords

Free Energy Density Functional Theory Density Wave Gallium Arsenide Approximate Theory 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

References

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    A.D.J. Haymet, Freezing in Fundamentals of Inhomogeneous Fluids, edited by D. Henderson, (Marcel Dekker, New York, 1992), Chap. 9, pages 363–405.Google Scholar
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    R. Evans, Density functionals in the theory of nonuniform fluids in Fundamentals of Inhomogeneous Fluids, edited by D. Henderson, (Marcel Dekker, New York, 1992), Chap. 3, pages 85–175.Google Scholar
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    D.W. Oxtoby, Nucleation in Fundamentals of Inhomogeneous Fluids, edited by D. Henderson, (Marcel Dekker, New York, 1992), Chap. 10, pages 407–442.Google Scholar
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    B.B. Laird and A.D.J. Haymet, The crystal / liquid interface: Recent computer simulations, Chemical Reviews 92, 1819–38 (1992).CrossRefGoogle Scholar
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    B.B. Laird, J.D. McCoy, and A.D.J. Haymet, Density functional theory of freezing: Analysis of crystal density, J. Chem. Phys. 87, 5449 (1987).ADSCrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 1995

Authors and Affiliations

  • A. D. J. Haymet
    • 1
  1. 1.School of ChemistryUniversity of SydneyAustralia

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