Segregation of Zn solutes to high-angle (001) twist grain boundaries in Al
The energies of the ..sigma.. = 5, 13, and 17 (001) coincident site 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. 10 references, 2 figures, 2 tables.
- Research Organization:
- Argonne National Lab., IL
- OSTI ID:
- 6973193
- Journal Information:
- Mater. Res. Soc. Symp. Proc.; (United States), Vol. 25
- Country of Publication:
- United States
- Language:
- English
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