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On the Segregation of in Solutes to High-Angle (001) Twist Grain Boundaries in Al*

Published online by Cambridge University Press:  22 February 2011

D. Wolf  and
N. Q. Lam
D. Wolf
Affiliation:
Materials Science and Technology Division Argonne National Laboratory, Argonne, IL 60439
N. Q. Lam
Affiliation:
Materials Science and Technology Division Argonne National Laboratory, Argonne, IL 60439
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Abstract

The energies of the Σ = 5, 13, and 17 (001) coincidentsite lattice (CSL) twist boundaries in Al containing small amounts of Zn solutes have been calculated using an iterative energy minimization technique in conjunction with interatomic potentials derived entirely from first principles. By determining both the energies of substitution in the bulk and in different sites in the boundary, the site selectivity for Zn segregation at the grain boundary has been investigated. In the lattice plane immediately near the grain boundary, Zn solutes were found to prefer the lower-symmetry non-coincidence sites while, in the next plane, substitution in the coincidence sites is preferred. The effect of Zn-Zn interactions has also been considered for small solute concentrations. It is found that the magnitude of the Zn-Zn interaction energy is remarkably insensitive to the particular sites occupied by the Zn atoms as well as the detailed geometry of the interface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 25: Symposium C – Thin Films and Interfaces II , 1983 , 279
Copyright
Copyright © Materials Research Society 1984

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Footnotes

*

Work supported by the U.S. Department of Energy.

References

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