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Static Simulation of the Effect of Alkalline Metal Impurities on the Bonding of Al Atoms at the Grain Boundaries of Aluminum

Published online by Cambridge University Press:  10 February 2011

Geng Tu
Affiliation:
National Research Institute for Metal, 1–2–1 Sengen, Tsukuba, Ibaraki 305, Japan
Akira Itoh
Affiliation:
Institute of Industrial Science, University of Tokyo, 7–22–1 Roppongi, Minato-ku, Tokyo 106, Japan
Kentaro Kyuno
Affiliation:
Institute of Industrial Science, University of Tokyo, 7–22–1 Roppongi, Minato-ku, Tokyo 106, Japan
Ryoichi Yamamoto
Affiliation:
Institute of Industrial Science, University of Tokyo, 7–22–1 Roppongi, Minato-ku, Tokyo 106, Japan
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Abstract

Unlike the iron based alloys, the embrittlement behavior of aluminum based alloys due to impuri ty segregation at the grain boundaries have not previously studied. Recently, experiments were performed on the Al-Mg alloys and it was found that more than 0.6ppm Na impurity atoms will cause embrittlement of these alloys. In the present study, we have created aluminum clusters containing about 20 atoms based on the structure of tilt grain boundries and then performed the first-principle calculations on these clusters with or without alkalline metal impurity atom(Li, Na, K,). The overlap populations between aluminum atoms were calculated so as to find the effect of impurity atoms on the bonding between aluminum atoms. Na impurity atom was found to weaken the bonding between the aluminum atoms around it.

Type
Research Article
Copyright
Copyright © Materials Research Society 1997

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References

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