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Theoretical Studies of the Structures of the Liquid-Vapor Interfaces of Metals and Binary Alloys

Published online by Cambridge University Press:  10 February 2011

Stuart A. Rice ,
Meishan Zhao  and
Dmitriy Chekmarev
Stuart A. Rice
Affiliation:
Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, IL 60637
Meishan Zhao
Affiliation:
Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, IL 60637
Dmitriy Chekmarev
Affiliation:
Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, IL 60637
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Abstract

We report the results of self-consistent quantum Monte Carlo simulations of the structure of the liquid-vapor interfaces of Ga and of alloys of Bi in Ga and In in Ga. The single particle density distribution along the normal to the interface is predicted to display stratification, with a spacing of about an atomic diameter, and the pair structure function in the plane of the liquid-vapor interface is predicted to be essentially the same as that in the bulk liquid. In all of the cases considered the qualitative and quantitative character of these predictions are in good agreement with the results of experimental studies.

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References

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