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First-Principles Determination Of The Effects Of Boron And Sulfur On The Ideal Cleavage Fracture In Ni3Al

Published online by Cambridge University Press:  15 February 2011

Sheng N. Sun ,
Nicholas Kioussis ,
Mikael Ciftan  and
A. Gonis
Sheng N. Sun
Affiliation:
Department of Physics, California State University, Northridge, CA 91330–8268
Nicholas Kioussis
Affiliation:
Department of Physics, California State University, Northridge, CA 91330–8268
Mikael Ciftan
Affiliation:
Physics Division, U.S. Army Research Office, Research Triangle Park, N.C. 27709–2211
A. Gonis
Affiliation:
Department of Chemistry and Materials Science, Lawrence Livermore National Laboratory, CA 94550
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Abstract

The effects of boron and sulfur impurities on the ideal cleavage fracture properties of Ni3Al under tensile stress are investigated for the first time using the full-potential linearmuffin- tin-orbital (FLMTO) total-energy method, with a repeated slab arrangement of atoms simulating an isolated cleavage plane. Results for the stress-strain relationship, ideal cleavage energies, ideal yield stress and strains with and without impurities are presented, and the electronic mechanism underlying the contrasting effects of boron and sulfur impurities on the ideal cleavage of Ni3Al is elucidated.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 409: Symposium Q – Fracture-Instablility Dynamics, scaling and Ductile/Brittle Behavior , 1995 , 183
Copyright
Copyright © Materials Research Society 1996

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