A Simple Tight Binding Description of the Electronic Structure of a Single and a Pair of Hydrogen Atoms in fcc Transition Metals

Calculations are made to determine the electronic and elastic contributions to the interaction energy of a single hydrogen atom with a dislocation line in or-zirconium. The proton model with a screened Coulomb potential is employed, and the atomic configuration near the dislocation calculated using a modified Peierls-Nabarro model. Comparison with the case of a hydrogen atom in a normal tetrahedral interstitial site in or-zirconium shows that the elastic size effects are almost identical, but the dislocation site is favoured by the electronic terms provided the screening of the proton is slightly less localized there.Es werden Berechnungen durchgefuhrt, urn die elektrischen und elastischen Beitrage zur Wechselwirkungsenergie eines isolierten Wasserstoffatoms mit einer Versetzungslinie in a-Zirkonium zu bestimmen. Das Protonenmodell mit einem abgeschirmten Coulombpotential wird benutzt und die atomare Konfiguration in der Nahe der Versetzung mit einem modifizierten Peierls-Nabarro-Model1 berechnet. Der Vergleich mit dem Fall eines Wasserstoffatoms auf einem normalen Tetraeder-Zwischengitterplatz in or-Zirkonium zeigt, daB die elastischen Size-Effekte fast identisch sind, jedoch 1st der Versetzungsplatz diirch die elektronischen Terme bevorzugt, vorausgesetzt, daB die Abschirmung des Protons dort etwas schnacher lokalisiert ist. ~~~ 1) Selford, Lancs., 115 4WT, Grcat Britain.

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Interaction of hydrogen impurities with edge dislocations in α-zirconium

Darby

Evans

Read

et al. 1985

phys. stat. sol. (a)

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A Simple Tight Binding Description of the Electronic Structure of a Single and a Pair of Hydrogen Atoms in fcc Transition Metals

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Interaction of hydrogen impurities with edge dislocations in α-zirconium

Interaction of hydrogen impurities with edge dislocations in α-zirconium

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