Hydrogen in beryllium: Solubility, transport, and trapping
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© 2009 American Physical Society (APS). This is the accepted version of the following article: Ganchenkova, M. G. & Borodin, V. A. & Nieminen, Risto M. 2009. Hydrogen in beryllium: Solubility, transport, and trapping. Physical Review B. Volume 79, Issue 13. 134101/1-11. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.79.134101, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.134101.
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Date
2009
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Language
en
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134101/1-11
Series
Physical Review B, Volume 79, Issue 13
Abstract
The paper presents the results of ab initio simulation of hydrogen properties in beryllium. Both interstitial hydrogen positions in the lattice and various hydrogen positions in a vacancy have been studied. The most energetically favorable interstitial hydrogen configuration among the four considered high-symmetry configurations is the basal tetrahedral one, in agreement with the earlier predictions. The most probable diffusion pathway for hydrogen atoms in the bulk involves the exchange of octahedral and basal tetrahedral positions with the effective migration energy of ∼0.4 eV. For hydrogen atom in a vacancy, an off-center (nearly basal tetrahedral) configuration is definitely preferred. Addition of more hydrogen atoms to a vacancy remains energetically favorable up to at least five hydrogen atoms, though the binding energies fall down with the increase in the number of hydrogen atoms in the vacancy.Description
Keywords
beryllium, hydrogen
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Citation
Ganchenkova, M. G. & Borodin, V. A. & Nieminen, Risto M. 2009. Hydrogen in beryllium: Solubility, transport, and trapping. Physical Review B. Volume 79, Issue 13. 134101/1-11. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.79.134101.