DOI: 10.1063/1.480857. Crystallization of a Yukawa fluid via a modified weighted density approximation with a solid reference state

Crystallization of a Yukawa fluid via a modified weighted density approximation with a solid reference state

10.1063/1.480857

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We investigate the freezing behavior of particles interacting with a Yukawa potential using extensions of the Denton and Ashcroft modified weighted density approximation (MWDA) model of density functional theory [A. R. Denton and N. W. Ashcroft, Phys. Rev. A 39, 470 (1989)]. An attempt is made to incorporate properties of the static solid into the fluid-based MWDA model via our previous model for the crystallization of inverse nth-power fluids [D. C. Wang and A. P. Gast, J. Chem. Phys. 110, 2522 (1999)], as well as a model that includes the Einstein vibrations of the localized particles. Both extensions yield improvements over the MWDA model in terms of coexisting densities and the ability to stabilize a body-centered cubic solid compared with computer simulation data. The fractional change in density upon freezing also compares favorably with results from available simulation studies and those for the inverse nth-power system. Reasons for the differences in results obtained for freezing properties of the Yukawa system among computer simulation data, theoretical approaches, and experimental studies are discussed.

Bibliography

Wang, D. C., & Gast, A. P. (2000). Crystallization of a Yukawa fluid via a modified weighted density approximation with a solid reference state. The Journal of Chemical Physics, 112(6), 2826â2833.

Authors 2

Dean C. Wang (first)
Alice P. Gast (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:38 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 5:34 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 6:10 p.m.)
Issued	25 years, 6 months ago (Feb. 8, 2000)
Published	25 years, 6 months ago (Feb. 8, 2000)
Published Print	25 years, 6 months ago (Feb. 8, 2000)

Funders 0

None

BibTeX

@article{Wang_2000, title={Crystallization of a Yukawa fluid via a modified weighted density approximation with a solid reference state}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.480857}, DOI={10.1063/1.480857}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Wang, Dean C. and Gast, Alice P.}, year={2000}, month=feb, pages={2826–2833} }

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