The energetics of H atoms, which interacted with a γ-Fe cluster model having a stacking-fault zone, were investigated. The system energy was calculated by using the atom superposition and electron delocalization molecular orbital methods. By adjusting the geometrical position of the impurity within the cluster, it was found that H occupied near-octahedral sites on a stacking-fault plane. A second H atom which resided near to the first, and the possible formation of H-H pairs, was also considered.

A Theory of Hydrogen Trapping in a Faulted Zone of FCC Iron L.Moro, E.Obiol, A.Roviglione, D.Hermida, A.Juan: Journal of Physics D, 1998, 31[7], 893-9