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The Electronic Structure of Grain Boundaries in NB

  • Erik C. Sowa (a1), A. Gonis (a1) and X. -G. Zhang (a2)
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.

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References
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1. Sowa, Erik C., Gonis, A., Zhang, X. -G. and Foiles, S. M., Phys. Rev. B 40, 9993 (1989).
2. Sowa, Erik C., Gonis, A. and Zhang, X.-G., Proc. Mat. Res. Soc. 159, 395 (1989).
3. Zhang, X.-G., Gonis, A. and MacLaren, J. M., Phys. Rev. B. 40, 3694 (1989).
4. Zhang, X.-G. and Gonis, A., Phys. Rev. Lett. 62, 1161 (1989).
5. Moruzzi, V. L., Janak, J. F. and Williams, A. R., Calculated Electronic Properties of Metals (Pergamon Press, New York, NY, 1978).
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MRS Online Proceedings Library (OPL)
  • ISSN: -
  • EISSN: 1946-4274
  • URL: /core/journals/mrs-online-proceedings-library-archive
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