Article ID Journal Published Year Pages File Type
1686986 Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 2009 4 Pages PDF
Abstract

First-principles calculations based on density functional theory (DFT) have been performed to study the properties of interstitial helium atoms, the vacancy, substitutional, and small helium-vacancy clusters HemVn (m, n = 0–4) in palladium. The result indicates that the vacancy has the strongest ability of capturing helium atoms and the octahedral interstitial configuration is more stable than the tetrahedral one, while the energy difference between them is very small. In the palladium crystal, helium atom will migrate from one octahedral interstitial site to another one through the O–T–O path. The formation energies and binding energies of an interstitial helium atom and an isolated vacancy to the helium-vacancy clusters are also determined in palladium. It is found that the formation energies increase with the increasing of helium atoms and the binding energies mainly depend on the helium to vacancy ratio of the clusters rather than the cluster size.

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Physical Sciences and Engineering Materials Science Surfaces, Coatings and Films
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