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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Farkas, D., de Bas, B.S. Direct Molecular Dynamics Simulations of Diffusion Mechanisms in NiAl. MRS Online Proceedings Library 646, 44–49 (2000). https://doi.org/10.1557/PROC-646-N6.7.1