Computer simulation of the diffusion in binary Fe-Cu alloys

Using molecular dynamics and long-ranged pair potentials for Fe-Fe, Cu-Cu and Fe-Cu interactions, built in the generalized pseudopotential theory, the vacancy diffusion has been studied in the Fe-based alloys with concentrations of C_Cu-2.5 and 5.0 at.% It was found that in the temperature range studied (960-1760K.) the diffusion coefficients in the alloy are higher than in pure Fe. The mutual diffusion coefficients of the components were obtained and the diffusion characteristics like pre-exponential factors and migration energies were calculated both for the alloys and for the components.