Density functional theory for freezing of a binary hard sphere liquid

X. C. Zeng; David W. Oxtoby

doi:10.1063/1.458719

Density functional theory for freezing of a binary hard sphere liquid

X. C. Zeng, David W. Oxtoby

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

43 Citations (Scopus)

Abstract

Our recently proposed effective liquid free energy model (ELFEM) density functional theory is extended to nonuniform binary systems. The theory is based on mapping the excess free energy of a nonuniform binary system onto that of an effective binary liquid. In the uniform density limit, the theory is required to reproduce the known properties of the liquid. The present theory is applied to the freezing of a binary hard sphere liquid into a substitutionally disordered fee solid. Comparisons with previous density functional investigations and recent computer simulations are made. © 1990 American Institute of Physics.

Original language	English
Pages (from-to)	4357-4363
Journal	The Journal of Chemical Physics
Volume	93
Issue number	6
DOIs	https://doi.org/10.1063/1.458719
Publication status	Published - 1990
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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title = "Density functional theory for freezing of a binary hard sphere liquid",

abstract = "Our recently proposed effective liquid free energy model (ELFEM) density functional theory is extended to nonuniform binary systems. The theory is based on mapping the excess free energy of a nonuniform binary system onto that of an effective binary liquid. In the uniform density limit, the theory is required to reproduce the known properties of the liquid. The present theory is applied to the freezing of a binary hard sphere liquid into a substitutionally disordered fee solid. Comparisons with previous density functional investigations and recent computer simulations are made. {\textcopyright} 1990 American Institute of Physics.",

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AU - Oxtoby, David W.

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N2 - Our recently proposed effective liquid free energy model (ELFEM) density functional theory is extended to nonuniform binary systems. The theory is based on mapping the excess free energy of a nonuniform binary system onto that of an effective binary liquid. In the uniform density limit, the theory is required to reproduce the known properties of the liquid. The present theory is applied to the freezing of a binary hard sphere liquid into a substitutionally disordered fee solid. Comparisons with previous density functional investigations and recent computer simulations are made. © 1990 American Institute of Physics.

AB - Our recently proposed effective liquid free energy model (ELFEM) density functional theory is extended to nonuniform binary systems. The theory is based on mapping the excess free energy of a nonuniform binary system onto that of an effective binary liquid. In the uniform density limit, the theory is required to reproduce the known properties of the liquid. The present theory is applied to the freezing of a binary hard sphere liquid into a substitutionally disordered fee solid. Comparisons with previous density functional investigations and recent computer simulations are made. © 1990 American Institute of Physics.

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DO - 10.1063/1.458719

M3 - RGC 21 - Publication in refereed journal

SN - 0021-9606

VL - 93

SP - 4357

EP - 4363

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 6

ER -

Density functional theory for freezing of a binary hard sphere liquid

Abstract

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