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

Article ID	Journal	Published Year	Pages	File Type
5348914	Applied Surface Science	2015	8 Pages	PDF

Abstract

- 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(1Â 0Â 0), (1Â 1Â 0) and (1Â 1Â 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.

Keywords

Vacancy formation energy Activation energy of diffusion Migration energy Time-of-Flight Secondary Ion Mass Spectrometry AES, Auger electron spectroscopy Density functional theory X-ray diffraction