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Full-Potential LMTO Calculation of Ni/Ni3Al Interface Energies

Published online by Cambridge University Press:  10 February 2011

D. L. Price  and
B. R. Cooper
D. L. Price
Affiliation:
Department of Physics, University of Memphis, Memphis, TN 38152
B. R. Cooper
Affiliation:
Department of Physics, West Virginia University, Morgantown, WV 26506
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Abstract

Solid solution precipitates, including Ni3Al in Ni, play an important role in modifying and improving properties of structural and high temperature alloys. The nature of the interface between the host alloy and the precipitate has a large influence on the nature of the precipitate properties, and upon the energetics of their formation. We present here a brief summary of initial ab-initio electronic structure calculations of the Ni/Ni3Al interface, and present results for the interfacial energy. Our results indicate that that the spin-moment transition from high moment Ni to low moment Ni3Al accounts for much of the (zero temperature) interface energy. Corresponding paramagnetic calculations give a significantly lower interfacial energy, and one that is more consistent with high temperature (above the Curie temperature) experimental results.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 463
Copyright
Copyright © Materials Research Society 1996

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