Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how the CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy mechanism. In the context of the five-frequency model, CMST allows to calculate all the microscopic parameters, namely: the free energy of vacancy formation, the vacancy-solute binding energy and the involved jump frequencies, from them, we obtain the macroscopic transport magnitudes such as: correlation factor, solvent-enhancement factor, Onsager and diffusion coefficients. Also, we report for the first time the behavior of diffusion coefficients for the solute-vacancy paired specie. We perform our calculations in diluted NiAl and AlU f.c.c. alloys. Our results are in perfect agreement with available experimental data for both systems and predict that for NiAl the solute diffuses through a vacancy interchange mechanism, while for the AlU system, a vacancy drag mechanism occurs.
@article{arxiv.1311.1177,
title = {Diffusion behavior in diluted ($Fe,Cr$) alloys: An environment for H diffusion in ferritic steels},
author = {Viviana P. Ramunni},
journal= {arXiv preprint arXiv:1311.1177},
year = {2013}
}