Journal of Chemical Physics, Vol.108, No.12, 5055-5067, 1998
Quantum Monte Carlo simulations of the structure in the liquid-vapor interface of BiGa binary alloys
We report the results of self-consistent quantum Monte Carlo simulations of the structure of the liquid-vapor interface of a dilute alloy of Bi in Ga. The results of the simulations are shown to be in good agreement with the results of experimental studies of the structure of the liquid-vapor interface of such an alloy reported by Lei, Huang, and Rice [J. Chem. Phys. 104, 4802 (1996), who determined the longitudinal density distribution] and by Flom ct al. [Science 260, 332 (1993), who determined the transverse pair structure function].
Keywords:X-RAY REFLECTIVITY;BISMUTH-GALLIUM;ELECTRONIC-STRUCTURE;COMPUTER-SIMULATION;ION DISTRIBUTIONS;INPLANE STRUCTURE;SURFACE;METALS;MERCURY;DIFFRACTION