The occupation site and the behavior of the P atom in α-Fe was investigated by ab initio density functional theory based calculations. The interaction of P with vacancy and self-interstitial atoms was discussed. The migration energies associated to diffusion by vacancy mechanism were determined and the P diffusion coefficient in Fe was derived. The influence of P on point defect migration was analyzed, and in particular the trapping of self-interstitial atom and vacancy was discussed.

Diffusion of Phosphorus in α-Fe - an ab initio Study. C.Domain, C.S.Becquart: Physical Review B, 2005, 71[21], 214109 (13pp)