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Calculation of the Defect and Interface Properties of Ni3Al*

Published online by Cambridge University Press:  28 February 2011

Stephen M. Foiles
Stephen M. Foiles*
Affiliation:
Sandia National Laboratories, Livermore, CA 94550
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Abstract

The structure and energetics of point defects, surfaces and grain boundaries in Ni3A1 are investigated using the Embedded Atom Method. The approach is shown to reproduce the experimental phase diagram of the Ni-Al system and the elastic properties of Ni3AL. The vacancy and anti-site defect energies are calculated and used to predict the vacancy concentration as a function of bulk composition. The preferred geometries and energies of the low index surfaces are also computed. The equilibrium structure of certain ideal grain boundaries are computed by Monte Carlo computer simulations as a function of bulk composition. It is found that the boundaries act as a sink for anti-sitedefects and the degree of ordering at the boundaries is strongly affected by the bulk composition. The cohesive energy of grain boundaries in Ni3A1 is computed and is found to be comparable to that for pure Ni.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 81: Symposium H – High-Temperature Ordered Intermetallic Alloys II , 1986 , 51
Copyright
Copyright © Materials Research Society 1987

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Footnotes

*

This work supported by the United States Department of Energy, Office of Basic Energy Sciences.

References

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