Lattice density-functional theory of surface melting: the effect of a square-gradient correction
Abstract
I use the method of classical density-functional theory in the weighted-density approximation of Tarazona to investigate the phase diagram and the interface structure of a two-dimensional lattice-gas model with three phases -- vapour, liquid, and triangular solid. While a straightforward mean-field treatment of the interparticle attraction is unable to give a stable liquid phase, the correct phase diagram is obtained when including a suitably chosen square-gradient term in the system grand potential. Taken this theory for granted, I further examine the structure of the solid-vapour interface as the triple point is approached from low temperature. Surprisingly, a novel phase (rather than the liquid) is found to grow at the interface, exhibiting an unusually long modulation along the interface normal. The conventional surface-melting behaviour is recovered only by artificially restricting the symmetries being available to the density field.
Keywords
Cite
@article{arxiv.cond-mat/0311472,
title = {Lattice density-functional theory of surface melting: the effect of a square-gradient correction},
author = {S. Prestipino},
journal= {arXiv preprint arXiv:cond-mat/0311472},
year = {2009}
}
Comments
16 pages, 6 figures