Quantum chemical examination of the penetration of ions of hydrogen and its isotopes through metals and alloys

Dobrotvorskii, A. M.; Афанасьева, О. В.; Archakov, Yu. I.

doi:10.1007/bf00558659

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1998

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“…That 'pair' accumulation could be responsible at a molecular level for the experimentally reported decrease in stacking fault energy and embrittlement of steel. In a recent theoretical study Dobrotvorskii and Afanaseva found that local changes of the strength characteristic in regions enriched with hydrogen can be regarded as factors accelerating the growth of microcracks and failure of structural materials [44].…”

Section: Resultsmentioning

confidence: 99%

A theory of hydrogen trapping in a faulted zone of FCC iron

Moro

Obiol

Roviglione

et al. 1998

J. Phys. D: Appl. Phys.

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The energetics of hydrogen atoms interacting with a cluster model of -Fe, having a stacking fault zone, have been investigated. The system energy is calculated using the atom superposition and electron delocalization molecular orbital (ASED-MO) method. By modifying the geometrical positions of the impurity within the cluster we found that H occupies nearly octahedral sites on a stacking fault plane. A second H residing near the former and the possible formation of H-H pairing is also addressed. The relative stability of H-H pairs in the iron matrix is compared with that of the molecule, in the vacuum.

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Section: Resultsmentioning

confidence: 99%