Physics – Condensed Matter – Materials Science
Scientific paper
2011-03-17
Phys. Rev. B 83, 024101, 2011
Physics
Condensed Matter
Materials Science
Scientific paper
10.1103/PhysRevB.83.024101
We examine the behaviour of hydrogen ions, atoms and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U centre, with positive H ions preferring to sit off-center on inter-layer bonds and negative H ions sitting preferably at in-plane sites between three B12 icosahedra. Hydrogen atoms inside B12 icosahedral cages are unstable, drifting off-center and leaving the cage with only a 0.09 eV barrier. While H0 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 H2 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 behaviour in beta-boron, and compare with experimental muon-implantation data.
Briddon Patrick R.
Cox Stephen F. J.
Ewels Christopher P.
Guiot Vincent
Lord James S.
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