Direct Molecular Dynamics Simulations of Diffusion Mechanisms in NiAl


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.

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This work was supported by the National Science Foundation, under grant DMR 97-53243. We also acknowledge many helpful discussions with Dr. Yuri Mishin.

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Correspondence to D. Farkas.

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Farkas, D., de Bas, B.S. Direct Molecular Dynamics Simulations of Diffusion Mechanisms in NiAl. MRS Online Proceedings Library 646, 44–49 (2000).

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