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A density functional-variational treatment of the hard sphere transition

 

作者: GeraldL. Jones,   Udayan Mohanty,  

 

期刊: Molecular Physics  (Taylor Available online 1985)
卷期: Volume 54, issue 5  

页码: 1241-1252

 

ISSN:0026-8976

 

年代: 1985

 

DOI:10.1080/00268978500100981

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

A density functional-variational version of the Ramakrishnan-Yussouff theory of freezing is used to reconsider the problem of the hard sphere transition. This calculation differs from previous ones in that the solid density and the lattice constant are included asindependentvariational parameters. Besides giving an unambiguous method for determining the lattice constant of the solid this method allows the computation of the average density of defects in the solid. In addition, we use real, rather than Fourier, space techniques in solving the resulting equations. We argue that real space techniques are numerically more accurate for the narrow distributions found by these methods. Our results for the densities of the coexisting solid and liquid phases are very close to those given by molecular dynamics studies. The width of the solid density peaks is too small as is the case with previous calculations. The average density of defects has the correct sign but is much too large (ρD⋍ -0·1) for a realistic solid.

 

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