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

Philipp Wagner; Christopher P. Ewels; Irene Suarez-Martinez; Vincent Guiot; Stephen F. J. Cox; James S. Lord; Patrick R. Briddon

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

机译：用密度泛函计算研究氢在硼中的离子，原子和分子的行为

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We examine the behavior of hydrogen ions, atoms, and molecules in α-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° 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 β-boron and compare with experimental muon-implantation data.

机译：我们使用密度泛函计算来检查氢离子，原子和分子在α-硼中的行为。氢表现为负U中心，正H离子偏心位于层间键上，负H离子优选位于三个B_（12）二十面体之间的平面位置。 B_（12）二十面体笼中的氢原子是不稳定的，偏离中心偏心，只留下0.09 eV的势垒。尽管H°具有极高的移动性（扩散势垒为0.25 eV），但H〜+和H〜-的扩散势垒更高，为0.9 eV。一旦移动，这些缺陷将结合在一起，在间隙中形成H_2，空隙中的H_2将保留在晶格中直至高温。根据这些结果，我们讨论了β硼中氢行为的潜在差异，并与实验性μ子注入数据进行了比较。

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《Physical review》 |2011年第2期|p.024101.1-024101.5|共5页
作者
Philipp Wagner; Christopher P. Ewels; Irene Suarez-Martinez; Vincent Guiot; Stephen F. J. Cox; James S. Lord; Patrick R. Briddon;
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Institut des Materiaux Jean Rouxel, Universite de Nantes, CNRS UMR 6502, 44322 Nantes, France;

Institut des Materiaux Jean Rouxel, Universite de Nantes, CNRS UMR 6502, 44322 Nantes, France;

Institut des Materiaux Jean Rouxel, Universite de Nantes, CNRS UMR 6502, 44322 Nantes, France,Nanochemistry Research Institute, Curtin University of Technology, Perth, Western Australia 6845, Australia;

Institut des Materiaux Jean Rouxel, Universite de Nantes, CNRS UMR 6502, 44322 Nantes, France;

Condensed Matter and Materials Physics, University College London, London WC1E 6BT, United Kingdom,ISIS Facility, Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 OQX, United Kingdom;

ISIS Facility, Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 OQX, United Kingdom;

School of Natural Sciences, University of Newcastle upon Tyne, Newcastle upon Tyne, United Kingdom;

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kinetics of defect formation and annealing; density functional theory, local density approximation, gradient and other corrections;

机译：缺陷形成和退火的动力学;密度泛函理论;局部密度近似;梯度和其他校正;

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

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