Hydrogen in beryllium: solubility, transport and trapping

Maria Ganchenkova, Vladimir A. Borodin, Risto M. Nieminen

Research output: Contribution to journalArticleScientificpeer-review

36 Citations (Scopus)
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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.
Original languageEnglish
Article number134101
Pages (from-to)1-11
JournalPhysical Review B
Volume79
Issue number13
DOIs
Publication statusPublished - 2009
MoE publication typeA1 Journal article-refereed

Keywords

  • beryllium, hydrogen, ab initio

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