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The Electronic Structure of Grain Boundaries in NB

Published online by Cambridge University Press:  26 February 2011

Erik C. Sowa ,
A. Gonis  and
X. -G. Zhang
Erik C. Sowa
Affiliation:
Lawrence Livermore National Laboratory, L356, Livermore, CA 94551
A. Gonis
Affiliation:
Lawrence Livermore National Laboratory, L356, Livermore, CA 94551
X. -G. Zhang
Affiliation:
Lawrence Berkeley Laboratory, Berkeley, CA 94720
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Abstract

We present first-principles calculations of the electronic structure of Nb grain boundaries. These are the first such calculations for a bcc metal using the real-space multiple-scattering theory (RSMST). Local densities of states near a Σ5 twist grain boundary are compared to those for bulk Nb.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 209: Symposium K – Defects in Materials , 1990 , 131
Copyright
Copyright © Materials Research Society 1991

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References

REFERENCES

1. Sowa, Erik C., Gonis, A., Zhang, X. -G. and Foiles, S. M., Phys. Rev. B 40, 9993 (1989).Google Scholar
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3. Zhang, X.-G., Gonis, A. and MacLaren, J. M., Phys. Rev. B. 40, 3694 (1989).Google Scholar
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5. Moruzzi, V. L., Janak, J. F. and Williams, A. R., Calculated Electronic Properties of Metals (Pergamon Press, New York, NY, 1978).Google Scholar