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A classical molecular static technique (CMST) and DFT calculations usingSIESTA, are employed here to characterize the self diffusion and the tracersolute diffusion in the bulk of BCC diluted $FeCr$ alloy driven by both vacancyand interstitial migration. For the first time in the literature, asix-frequency model (developed by Okamura and Allnatt) involved in a secondnearest neighbor binding approach is adapted for calculations in a real system.We obtain microscopic parameters, namely: i) the free energy of vacancyformation and the vacancy-solute binding energy, ii) the involved jumpfrequencies, and iii) the tracer correlation factor. The present approximationdescribes much better the experimental data of self and solute atoms thanrecent calculations using a first binding approach. Also, we confirm that avacancy drag mechanism is unlikely to occur in $FeCr$ diluted alloys. Ourresults also show that the diffusion processes is mainly mediated by vacancies,while diffusion by intertitial mechanism is several orders of magnitudesslower.

A second binding model to study diffusion of $Cr$ diluted in BCC $Fe$