The interaction between 10 hydrogen atoms and a α-Fe structure having a vacancy (V) was studied using a cluster model and a semi-empirical theoretical method. The energy of the system was calculated by the atom superposition and electron delocalization molecular orbital method. The electronic structure was studied using the concept of density of states and crystal orbital overlap population curves. For the study of a sequential absorption, the H atoms were positioned in their energy minima configurations, near to the tetrahedral sites neighboring the vacancy, except the last H atom that was located far from the vacancy. The energy difference for H agglomeration was also computed. The vacancy-Hn complexes become less stable than VH species for more than three hydrogen's. The changes in the electronic structure of Fe atoms near the vacancy were also analyzed. The interactions mainly involve Fe 3d and 4s atomic

orbitals. The contribution of Fe p orbitals was much less important. The Fe–Fe bond weakened as new Fe–H and H–H pairs were formed. The effect of H atoms was limited to its first Fe neighbors. The detrimental effect of H atoms on the Fe–Fe bonds could be related to the mechanism for embrittlement in α-Fe.

The Multiple Hydrogen Location Near to a α-Fe Vacancy. S.Simonetti, C.Pistonesi, A.Juan, G.Brizuela: Journal of Physics and Chemistry of Solids, 2005, 66[7], 1240-6