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Solid/solid phase transitions in confined thin films: A zero temperature approach

Bock, H and Gubbins, KE and Ayappa, KG (2005) Solid/solid phase transitions in confined thin films: A zero temperature approach. In: The Journal Of Chemical Physics, 122 (9).

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We report a density functional theory study of confinement induced solid/solid phase transitions in a thin film (modeled as methane) at T=0. The solid film is confined by two graphite surfaces represented by a mean-field potential. As the wall separation is varied the structure of the confined film changes, which influences its density and the solvation force. Using the directly accessible grand canonical potential density we determine the stable phases and calculate the exact location of the phase transitions. We observe a series of phases having square and triangular symmetry. At low wall separations we find zig-zag buckling and an asymmetric buckled phase, whose structure is consistent with the strongest buckling instability of a triangular monolayer predicted by Chou and Nelson [Phys. Rev. E 48, 4611 (1993)] but, to our knowledge, has not been observed as a stable phase before. We find that the two-dimensional order parameters Psi(4) (square symmetry) and Psi(6) (triangular symmetry) show unphysical behavior in the transition region between square and triangular symmetry. Thus, in the present model they fail to predict the right location of the phase transitions.

Item Type: Journal Article
Publication: The Journal Of Chemical Physics
Publisher: American Institute of Physics
Additional Information: Copyright of this article belongs to American Institute of Physics.
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 08 Jan 2010 07:12
Last Modified: 19 Sep 2010 04:56
URI: http://eprints.iisc.ac.in/id/eprint/17351

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