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Dislocation Structure, Phase Stability and Yield Stress Behavior of Ultra-High Temperature L12 Intermetallics: Combined First Principles-Peierls-Nabarro Approach

Published online by Cambridge University Press:  26 February 2011

Oleg Y. Kontsevoi ,
Yuri N. Gornostyrev  and
Arthur J. Freeman
Oleg Y. Kontsevoi
Affiliation:
Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208–3112
Yuri N. Gornostyrev
Affiliation:
Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208–3112
Arthur J. Freeman
Affiliation:
Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208–3112
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Abstract

We present results of comparative studies of the dislocation properties and the mechanical behavior for a class of intermetallic alloys based on platinum group metals (PGM) which are being developed for ultra-high temperature applications: Ir3X and Rh3X (where X = Ti, Zr, Hf, V, Nb, Ta). For the analysis of dislocation structure and mobility, we employ a combined approach based on accurate first-principles calculations of the shear energetics and the modified semi-discrete 2D Peierls-Nabarro model with an ab-initio parametrization of the restoring forces. Based on our analysis of dislocation structure and mobility, we provide predictions of temperature yield stress behavior of PGM-based intermetallics, show that their dislocation properties are closely connected with features of the electronic structure and the L12 → D019 structural stability, and demonstrate the dramatic difference in dislocation structure and the mechanical behavior between PGM alloys with IVA and VA group elements.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 842: Symposium S – Integrative and Interdisciplinary Aspects of Intermetallics , 2004 , S2.7
Copyright
Copyright © Materials Research Society 2005

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References

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