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Abstract
A pair potential describing Fe[sbnd]Cu interactions has been constructed. The potential was fitted to the vacancy-Cu binding energy in bcc Fe and the dilatation properties of coherent Cu precipitates. Properties of Cu-point defects complexes in the bcc-Fe matrix and point defect-precipitate interactions were calculated. The binding energy of a Cu atom with a small coherent precipitate (up to 180 Cu atoms) was estimated as a function of the precipitate size. This was found to be a non-monotonic function for small precipitates. Dilatation and structural properties of coherent precipitates were studied and the relaxation of the matrix around precipitates was found. The vacancy-precipitate interaction energy and vacancy migration near and within precipitates were also studied. It was found that the anisotropy of vacancy migration and interaction correlates with the anisotropy of the relaxation of the matrix atoms around the precipitate.
