Hydrogen in transition metals

Demangeat, C.

doi:10.1007/3540180982_8

Cited by 2 publications

(1 citation statement)

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“…A very interesting insight into the microscopic nature of the trapping mechanism in vacancies has emerged from a combination of experiment and effective medium theory [9]. Among the few experimental studies on the H-Fe vacancy complex we can cite induced equilibrium vacancies in Fe, face-centred cubic (fcc) Fe base alloys [20,21] and the characterization of the defect complex by positron annihilation [22].…”

Section: Introductionmentioning

confidence: 99%

The electronic structure and bonding of hydrogen near a fcc Fe stacking fault

Moro

Ferullo

Brizuela

et al. 2000

J. Phys. D: Appl. Phys.

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The atom superposition and electron delocalization molecular orbital (ASED-MO) semiempirical method is used to analyse the atomic hydrogen-Fe interaction. The face centred cubic (fcc) Fe model contains a stacking fault and as a comparison the H-fcc Fe (normal) system is also studied. The solid is represented by a cluster of 180 metallic atoms distributed in five layers. The interstitial atoms localized in different geometric positions found an energetic minimum in a zone close to octahedral interstitial holes in the stacking fault. The electronic structure shows that the H-Fe bond involves mainly the Fe 4s and 4p orbitals and the 1s H orbital. The Fe-Fe bond near H is destabilized, to approximately 27% of its original value.

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