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Behavior of hydrogen ions, atoms, and molecules in alpha-boron studied using density functional calculations

Lookup NU author(s): Professor Patrick Briddon

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Abstract

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.

Publication metadata

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

Year: 2011

Volume: 83

Issue: 2

Print publication date: 01/01/2011

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society

URL: http://dx.doi.org/10.1103/PhysRevB.83.024101

DOI: 10.1103/PhysRevB.83.024101

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