Quantum chemical study of C and H location in an fcc stacking fault

S. SIMONETTI, L. MORO, N.E. GONZALEZ, G. BRIZUELA, A. JUAN

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Elsevier

Lugar: Amsterdam. Netherlands; Año: 2004 p. 649 - 658

0360-3199

The H-Fe interaction is favoured for the dislocated structure and the calculations indicate that, when the H atom resides near a mixed dislocation the total energy decreases. This preference of hydrogen for the bulk void introduced by the dislocation is compatible with the theoretical and experimental result reported by other authors. The H effects near a screw dislocation core are less severe due to a repulsive interaction that prevents H localization near the core. Our qualitative results are in a good agreement with previous experimental traction-strain test in a sense that H decreases the strain at which a fracture is produced.