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Interstitial diffusion along twist grain boundaries in Cu

Published online by Cambridge University Press:  03 March 2011

Miki Nomura and
James B. Adams
Miki Nomura
Affiliation:
Department of Materials Science and Engineering, University of Illinois, 105 S. Goodwin, Urbana, Illinois 61801
James B. Adams
Affiliation:
Department of Materials Science and Engineering, University of Illinois, 105 S. Goodwin, Urbana, Illinois 61801
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Abstract

Interstitial diffusion along twist grain boundaries was studied using the Embedded Atom Method (EAM). Six (100) twist grain boundaries (8.79°–43.6°) in copper were investigated. Interstitial formation energies were found to be much lower (0.26-0.78 eV) than in the bulk, and migration energies were found to be comparable (0.01 eV-0.24 eV) to the bulk values (0.09 eV). The vacancy mechanism is favored for low angle boundaries, and the interstitial mechanism is favored for high angle boundaries. The trends in formation energy versus twist angle were partly explained in terms of the volume expansion of the grain boundary. The total diffusion rate due to both mechanisms was calculated, and agreed reasonably well with experimental data for Cu in polycrystalline Cu. The calculated diffusion rate for specific twist boundaries also agreed well with experimental measurements for Zn/Al.

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Articles
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Journal of Materials Research , Volume 10 , Issue 11 , November 1995, pp. 2916 - 2924
Copyright
Copyright © Materials Research Society 1995

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