Semi-empirical atom superposition and electron delocalization molecular orbital theory was used to study the interaction of H with body-centered cubic Fe. Calculations were performed by using the Fe85 cluster. Simulations were made of H adsorption on (¯112) and (110) faces and at an edge dislocation on the (110) plane in the [1¯11] slip direction. The results indicated that the H-Fe interaction was stronger near to the center of the dislocation. The eccentric position of H was 0.97eV more stable than the gas phase.

The Location of Atomic Hydrogen in an Edge-Dislocated BCC Fe S.Gesari, B.Irigoyen, A.Juan: Journal of Physics D, 1998, 31[17], 2179-83