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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
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.
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- Copyright © Materials Research Society 1991
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