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First-Principles Investigation of Mechanical Behavior of B2 Type Aluminides: Feal and Nial

Published online by Cambridge University Press:  26 February 2011

C. L. Fu  and
M. H. Yoo
C. L. Fu
Affiliation:
Metals and Ceramics Division, Oak Ridge National laboratory, P.O. Box 2008, Oak Ridge, TN 37831–6114
M. H. Yoo
Affiliation:
Metals and Ceramics Division, Oak Ridge National laboratory, P.O. Box 2008, Oak Ridge, TN 37831–6114
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Abstract

First-principles calculations of the elastic constants, shear fault energies, and cleavage strength of NiAl and FeAl are presented. For NiAl, we find that the dissociation of <111> superdislocations into partial dislocations is unlikely, because of a high antiphase boundary energy and a weak repulsive elastic force between partial dislocations. FeAl has a high ideal cleavage strength as a result of the directional d-bond formation at the Fe sites. The strong ordering behavior of NiAl is explained in terms of the Al-to-Ni charge transfer and the repulsive interaction between Al atoms. The spontaneous glide decomposition of the <111> superdislocations in NiAl is also discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 213: Symposium Q – High-Temperature Ordered Intermetallic Alloys IV , 1990 , 667
Copyright
Copyright © Materials Research Society 1991

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References

REFERENCES

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