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Direct Molecular Dynamics Simulations of Diffusion Mechanisms in NiAl

Published online by Cambridge University Press:  21 March 2011

D. Farkas  and
B. Soulé de Bas
D. Farkas
Affiliation:
Dept. of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061, USA
B. Soulé de Bas
Affiliation:
Dept. of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061, USA
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Abstract

Molecular dynamics simulations of the diffusion process in ordered B2 NiAl at high temperature were performed using an embedded atom interatomic potential. Diffusion occurs through a variety of cyclic mechanisms that accomplish the motion of the vacancy through nearest neighbor jumps restoring order to the alloy at the end of the cycle. The traditionally postulated 6-jump cycle is only one of the various cycles observed and some of these are quite complex. A detailed sequential analysis of the observed 6-jump cycles was performed and the results are analyzed in terms of the activation energies for individual jumps calculated using molecular statics simulations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 646 , 2000 , N6.7.1
Copyright
Copyright © Materials Research Society 2001

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References

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