The diffusion properties of Fe and Ni in Fe were investigated by the molecular dynamics method with a modified analytic embedded-atom method. In the monovacancy diffusion, the energy curve of self-diffusion and diffusion of Ni in Fe was symmetric. However, the energy curve of self-diffusion and diffusion of Ni in Fe was not symmetric in the divacancy diffusion mechanism. The self-diffusion mechanism was monovacancy diffusion via nearest-neighbor jumps at low temperature. The activation energy, vacancy formation energy and migration energy of self-diffusion were 2.425, 1.657 and 0.768eV, respectively. In high temperature, the divacancy diffusion must be considered. The solute Ni diffusion mechanism was that the Ni migrated to the nearest-neighbor vacancy. The activation energy and migration energy of diffusion of Ni in Fe were 2.260 and 0.582eV, respectively. The calculated results were in good agreement with the experimental values and other calculated results.

Self-Diffusion of Fe and Diffusion of Ni in Fe Calculated with MAEAM Theory. X.Shu, C.Wang: Physica B, 2004, 344[1-4], 413-22