Segregation of Zn solutes to high-angle (001) twist grain boundaries in Al

Wolf, D; Lam, N Q

Title: Segregation of Zn solutes to high-angle (001) twist grain boundaries in Al

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Abstract

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.

Authors:: Wolf, D; Lam, N Q

Publication Date:: Sun Jan 01 00:00:00 EST 1984

Research Org.:: Argonne National Lab., IL

OSTI Identifier:: 6973193

Resource Type:: Journal Article

Journal Name:: Mater. Res. Soc. Symp. Proc.; (United States)

Additional Journal Information:: Journal Volume: 25

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; ALUMINIUM; SOLUBILITY; ZINC; DIFFUSION; GEOMETRY; GRAIN BOUNDARIES; IMPURITIES; CRYSTAL STRUCTURE; ELEMENTS; MATHEMATICS; METALS; MICROSTRUCTURE; 360102* - Metals & Alloys- Structure & Phase Studies

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                    Wolf, D, and Lam, N Q. Segregation of Zn solutes to high-angle (001) twist grain boundaries in Al.  United States: N. p., 1984. 
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                    Wolf, D, & Lam, N Q. Segregation of Zn solutes to high-angle (001) twist grain boundaries in Al.  United States.

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                    Wolf, D, and Lam, N Q. 1984.  
        "Segregation of Zn solutes to high-angle (001) twist grain boundaries in Al".  United States.

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@article{osti_6973193,

  title        = {Segregation of Zn solutes to high-angle (001) twist grain boundaries in Al},

  author       = {Wolf, D and Lam, N Q},

  abstractNote = {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.},

  doi          = {},

  url          = {https://www.osti.gov/biblio/6973193},
  journal      = {Mater. Res. Soc. Symp. Proc.; (United States)},
number       = ,

  volume       = 25,

  place        = {United States},

  year         = {Sun Jan 01 00:00:00 EST 1984},

  month        = {Sun Jan 01 00:00:00 EST 1984}

}

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