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Ab Initio Electronic Structure Calculations of the Σ 5 (210) [001] Tilt Grain Boundary in Ni3Al

Published online by Cambridge University Press:  10 February 2011

Gang Lu  and
Nicholas Kioussis
Gang Lu
Affiliation:
Department of Physics, California State University Northridge, Northridge, CA 91330–8268
Nicholas Kioussis
Affiliation:
Department of Physics, California State University Northridge, Northridge, CA 91330–8268
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Abstract

The atomic and the electronic structure of the Σ 5 (210) [001] tilt grain boundary in Ni3Al have been calculated using the full potential linearized-augmented plane-wave method. The strain field normal to the boundary plane and the excess grain boundary volume are calculated and compared with the results obtained using the embedded-atom method (EAM). The interlayer strain normal to the grain boundary oscillates with increasing distance from the grain boundary. The bonding charge distributions suggest that bonding in the boundary region is significantly different from that in the bulk. The grain boundary energy and the Griffith cohesive energy are calculated and compared with the EAM results.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 472: Symposium I – Polycrystalline Thin Films - Structure, Texture, Properties..III , 1997 , 21
Copyright
Copyright © Materials Research Society 1997

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References

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