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Properties of the liquid-vapor interface of fcc metals calculated using the embedded atom method

Published online by Cambridge University Press:  31 January 2011

L.M. Holzman ,
J.B. Adams ,
S.M. Foiles  and
W.N.G. Hitchon
L.M. Holzman
Affiliation:
Materials Science Program, University of Wisconsin–Madison, Madison, Wisconsin 53706
J.B. Adams
Affiliation:
Department of Materials Science and Engineering, University of Illinois–Urbana-Champaign, Urbana, Illinois 61801
S.M. Foiles
Affiliation:
Sandia National Laboratories, Livermore, California 94550
W.N.G. Hitchon
Affiliation:
Materials Science Program, University of Wisconsin–Madison, Madison, Wisconsin 53706
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Abstract

The Embedded Atom Method (EAM) is used to compute density, internal energy, and structure factor for bulk liquids of the fcc metals at several temperatures above and below the melting temperature. The calculated values are found to be in generally good agreement with experiment, although the volume expansion upon melting does differ by up to 50% from the expected result for some of the elements studied. The total energy of a liquid system with surfaces is calculated, and the results are compared with the bulk liquid results to determine the enthalpy and thickness of the liquid-vapor interface. Also, the surface tension is found for Cu near the melting temperature. The EAM values for surface enthalpy and surface tension are found to be smaller than experimental values, which is consistent with results for EAM calculations of the surface energy of crystalline solids.

Type
Articles
Information
Journal of Materials Research , Volume 6 , Issue 2 , February 1991 , pp. 298 - 302
Copyright
Copyright © Materials Research Society 1991

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