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Lookup NU author(s): Professor Patrick Briddon
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We examine the behavior of hydrogen ions, atoms, and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U center, with positive H ions preferring to sit off-center on interlayer bonds and negative H ions sitting preferably at in-plane sites between three B-12 icosahedra. Hydrogen atoms inside B-12 icosahedral cages are unstable, drifting off-center and leaving the cage with only a 0.09 eV barrier. While H-0 is extremely mobile (diffusion barrier 0.25 eV), H+ and H- have higher diffusion barriers of 0.9 eV. Once mobile, these defects will combine, forming H-2 in the interstitial void space, which will remain trapped in the lattice until high temperatures. Based on these results we discuss potential differences for hydrogen behavior in beta-boron and compare with experimental muon-implantation data.
Author(s): Wagner P, Ewels CP, Suarez-Martinez I, Guiot V, Cox SFJ, Lord JS, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physical Review B
Print publication date: 01/01/2011
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
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