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Surface Relaxations of Aluminum Simulated by Bond Order Potentials

Published online by Cambridge University Press:  15 February 2011

S. R. Nishitani ,
S. Ohgushi ,
H. Adachi  and
M. Aoki
S. R. Nishitani
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Kyoto, 606-8501Japan, [email protected]
S. Ohgushi
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Kyoto, 606-8501Japan, [email protected]
H. Adachi
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Kyoto, 606-8501Japan, [email protected]
M. Aoki
Affiliation:
Department of Electrical and Electronic Engineering, Gifu University, Gifu, 501-1112, Japan
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Abstract

An interatomic potential for aluminum was developed, which is based on empirical tight binding approximations. The model successfully reproduced the shear constants, structure energy differences, and phonon dispersion curves. This transferable potential was applied on static surface relaxations, and shows good agreements with experimental results on the oscillatory damped behavior of the multilayer relaxations and the expansion of the (111) surface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 578: Symposia A/C – Multiscale Phenomena in Materials - Experiments in Modeling , 1999 , 267
Copyright
Copyright © Materials Research Society 2000

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References

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