Science  29 May 1987:
Vol. 236, Issue 4805, pp. 1076-1080
DOI: 10.1126/science.236.4805.1076

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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.

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