Stepwise melting of a model glass former under confinement

The equilibrium thermodynamics of a binary Lennard-Jones model glass former are investigated using exchange Monte Carlo simulations, covering the crystalline and amorphous regions of configuration space in appropriate temperature ranges. We investigate both bulk and film mixtures, the latter being confined between noninteracting flat walls. Both the bulk and film systems exhibit a principal heat capacity peak at the melting point, but confinement leads to a significant depression in the melting temperature by about 25%. Microcanonical caloric curves, as well as analysis of the probability distributions of a bond-orientational order parameter, show that this transition has first-order character. However, the film system shows additional features at lower temperatures, which are interpreted in terms of localized partial melting, perpendicular to the confining walls and near the walls, with some increase in layering. This premelting is associated with local minima on the underlying potential energy surface that are not supported by the bulk system. (C) 2009 American Institute of Physics. [doi:10.1063/1.3239468]