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Simulation of Surface Diffusion Using Embedded Atom Potentials in FCC Metals

Published online by Cambridge University Press:  15 February 2011

Jun-Ichiro Takano
Affiliation:
Teikyo University of Science & Technology, Department of Materials, Uenohara, Yamanashi 409–01, Japan
Masao Doyama
Affiliation:
Teikyo University of Science & Technology, Department of Materials, Uenohara, Yamanashi 409–01, Japan
Yoshiaki Kogure
Affiliation:
Teikyo University of Science & Technology, Department of Materials, Uenohara, Yamanashi 409–01, Japan
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Abstract

The binding energies of gold, silver and copper adatoms and their clusters to each (111) surface have been calculated. The binding energy EN of an N-adatom cluster can be roughly written as EN=3NE1+mE2, where 3E1, is the binding energy of a single adatom to the (111) surface and m is the number of bonds within the cluster and E2 is the binding energy of the bond within the cluster. It was found that E1=0.95eV, E2=0.42–0.49eV for gold, E1=0.62eV, E2=0.38-0.44eV for silver and E1=0.81eV, E2=0.43–0.49eV for copper (by use of a newly determined N-body embedded atom potential). The activation energies of motion of these adatom clusters on each (111) surfaces have been calculated by use of a newly determined N-body embedded atom potential and molecular dynamics method.

Type
Research Article
Copyright
Copyright © Materials Research Society 1997

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References

[1] Doyama, Masao and Kogure, Yoshiaki (to be published)Google Scholar