INVESTIGADORES
JUAN Alfredo
artículos
Título:
The interaction of carbon and hydrogen in á-Fe divacancy
Autor/es:
S. SIMONETTI; L. MORO; G. BRIZUELA; A. JUAN
Revista:
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Editorial:
Elsevier
Referencias:
Lugar: Amsterdam; Año: 2005 vol. 31 p. 1318 - 1325
ISSN:
0360-3199
Resumen:
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 Fe 124 cluster. Absorption sites for the impurities near the divacancy correspond to local energy minima confgurations.Fe atoms first neighbours to H atoms weaken their metallic bonds. The decohesion of FeFe 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.
