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Theory of freezing in simple systems

Bagchi, Biman (1985) Theory of freezing in simple systems. In: Physical Review B, 31 (3). 1647 -1657.

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Official URL: http://prola.aps.org/abstract/PRA/v31/i3/p1647_1


The transition parameters for the freezing of two one-component liquids into crystalline solids are evaluated by two theoretical approaches. The first system considered is liquid sodium which crystallizes into a body-centered-cubic (bcc) lattice; the second system is the freezing of adhesive hard spheres into a face-centered-cubic (fcc) lattice. Two related theoretical techniques are used in this evaluation: One is based upon a recently developed bifurcation analysis; the other is based upon the theory of freezing developed by Ramakrishnan and Yussouff. For liquid sodium, where experimental information is available, the predictions of the two theories agree well with experiment and each other. The adhesive-hard-sphere system, which displays a triple point and can be used to fit some liquids accurately, shows a temperature dependence of the freezing parameters which is similar to Lennard-Jones systems. At very low temperature, the fractional density change on freezing shows a dramatic increase as a function of temperature indicating the importance of all the contributions due to the triplet direction correlation function. Also, we consider the freezing of a one-component liquid into a simple-cubic (sc) lattice by bifurcation analysis and show that this transition is highly unfavorable, independent of interatomic potential choice. The bifurcation diagrams for the three lattices considered are compared and found to be strikingly different. Finally, a new stability analysis of the bifurcation diagrams is presented.

Item Type: Journal Article
Publication: Physical Review B
Publisher: The American Physical Society
Additional Information: The copyright of this article belongs to American Physical Society
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 30 Nov 2009 08:55
Last Modified: 19 Sep 2010 05:40
URI: http://eprints.iisc.ac.in/id/eprint/22124

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