The interaction of carbon and hydrogen in a -Fe divacancy

S. SIMONETTI, L. MORO, G. BRIZUELA, A JUAN

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Elsevier

Lugar: Amsterdam; Año: 2006 vol. 31 p. 1318 - 1325

0360-3199

The location of a carbon and two hydrogen atoms in a-Fe divacancy is analysed using a tight-binding theoretical method. Calculations were performed using a Fe124 cluster. Absorption sites for the impurities near the divacancy correspond to local energy minima configurations. Fe atoms first neighbours to H atoms weaken their metallic bonds. The decohesion of Fe–Fe bonds could be associated to H embrittlement. The C atoms almost do not affect the Fe–Fe bond strength. Fe–C and Fe–H bonds are formed mainly with Fe 4s orbitals. There is no bonding between C and H atoms but some H–H interaction is observed.