Surface orientation dependence of the activation energy of S diffusion in bcc Fe

- The formation of vacancies in bcc Fe was studied.
- DFT was combined with AES, TOF-SIMS and XRD.
- Activation energies for segregation of S in Fe(1 0 0), (1 1 0) and (1 1 1) were calculated.
- Simulations revealed variation in the segregation kinetics due to surface orientation.
- Experimental data confirmed this variation in the segregation kinetics of S.