Longitudinal density distribution in the liquid-vapor interface of a dilute alloy of Tl in Ga

We report the results of self-consistent Monte Carlo simulations of the density distribution along the normal to the liquid-vapor interface of a dilute binary alloy of Tl in Ga. The results of the simulation are in agreement with those obtained from experimental studies reported by Yang et al. [Phys. Rev. E 67, 212103 (2003)]. In particular, our calculations reproduce the positions and relative amplitudes of the density strata in the liquid-vapor interface and the finding that the excess Tl forms a complete monolayer that is its outermost layer. The amplitudes of the density oscillations are overestimated by the simulations, which we attribute in part to the small size of the surface of the simulation sample and in part to residual inaccuracies in the pseudopotential employed. ©2005 The American Physical Society.