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Science 29 May 1987:
Vol. 236. no. 4805, pp. 1076 - 1080
DOI: 10.1126/science.236.4805.1076
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Articles

Freezing

A. D. J. HAYMET 1

1 Assistant professor of chemistry at the University of California, Berkeley, CA 94720.

There is no 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 theory, has been developed. The predictions of the theory are relatively accurate and its mathematical structure is simple enough to provide an attractive starting point for theories of more complex, dynamical phenomena.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
First Principles Molecular Dynamics Studies of Liquid and Solid Sodium.
J. W. Davenport, G.-X. Qian, G. W. Fernando, and M. Weinert (1990)
International Journal of High Performance Computing Applications 4, 122-130
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