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The Electronic Structure pf Σ5 Grain Boundaries in CU

Published online by Cambridge University Press:  25 February 2011

Erik C. Sowa ,
A. Gonis  and
X.-G. Zhang
Erik C. Sowa
Affiliation:
Lawrence Livermore National Laboratory, L356, Livermore, CA 94550
A. Gonis
Affiliation:
Lawrence Livermore National Laboratory, L356, Livermore, CA 94550
X.-G. Zhang
Affiliation:
Physics Department, Northwestern University, Evanston, IL, 60201
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Abstract

We present first-principles calculations of the densities of states (DOS's) of unrelaxed and relaxed twist and tilt grain boundaries (GB's) in Cu. The relaxed configurations were obtained through the use of the Embedded Atom Method (EAM), while the DOS's were calculated using the real-space multiplescattering theory (RSMST) approach recently introduced in the literature. The DOS's of GB's are compared against those of bulk materials as well as against one another. Although the RSMST calculations are still not self-consistent, these comparisons allow us to verify certain expected trends in the DOS's, and to verify the usefulness and reliability of our method.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 159: Symposium C – Atomic Scale Structure of Interfaces , 1989 , 395
Copyright
Copyright © Materials Research Society 1990

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References

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