Statistical mechanics study on wetting behaviors of Ne on Mg surface

Abstract Wetting behavior of Ne adsorbed on a Mg surface, first investigated by means of a grand canonical Monte Carlo method in a previous publication (M. J. Bojan, G. Stan, S. Curtarolo, W. A. Steele, and M. W. Cole, Phys. Rev. E , 1999, 59, 864), is again studied by means of classical density functional theory. The Ne-Ne interaction is taken to be of the Lennard-Jones form, while the Ne -surface interaction is derived from an electronic density functional theory. The wetting phase diagram is calculated, and the isotherm shapes, energy and structural properties of the adsorbed films are examined. The present calculations indicate that the system exhibits first-order pre-wetting transition at temperatures above a wetting temperature of T w ≈24 K, and below a critical pre-wetting temperature of T pwc ≈25.09 K. The present findings include (i) in the pre-wetting temperature region, the pre-wetting transition is mixed with many layering transitions; after pre-wetting, the film thickness discontinuously increases (due to frequent occurrences of the layering transitions) and eventually diverges as the chemical potential approaches and eventually equals the saturation value. (ii) Occurrence of the layering transition remains above T pwc , and the increase of the film thickness with the chemical potential is discontinuous. (iii) Below the wetting temperature, the layering transitions frequently occur and tend to gather together more closely as the saturation is approached.