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First-Principles Calculations of the Elastic Properties of the Nickel-Based L12 Intermetallics

Published online by Cambridge University Press:  10 February 2011

D. Iotova ,
N. Kioussis ,
S. P. Lim ,
S. Sun  and
R. Wu
D. Iotova
Affiliation:
Department of Physics and Astronomy, California State University Northridge, CA 91330-8268
N. Kioussis
Affiliation:
Department of Physics and Astronomy, California State University Northridge, CA 91330-8268
S. P. Lim
Affiliation:
Department of Physics and Astronomy, California State University Northridge, CA 91330-8268
S. Sun
Affiliation:
Department of Physics and Astronomy, California State University Northridge, CA 91330-8268
R. Wu
Affiliation:
Department of Physics and Astronomy, California State University Northridge, CA 91330-8268
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Abstract

The elastic constants of the L12-type ordered nickel-based intermetallics Ni3X (X = Mn, Al, Ga, Si, Ge), have been calculated by means of ab initio total-energy electronic structurecalculations based on the full-potential linear-muffin-tin-orbital (FLMTO) method. Theorigins in the electronic structure of the variation of the elastic constants, bulk and shearmoduli are investigated across the series, and the effects of the anisotropy of bonding chargedensity on the shear anisotropy factor and the degree of ductility is discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 557
Copyright
Copyright © Materials Research Society 1996

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