Hydrogen jump motion in Laves-phase hydrides: Two frequency scales

Skripov, A. V.

doi:10.1016/j.jallcom.2004.12.160

Cited by 13 publications

(11 citation statements)

References 35 publications

(81 reference statements)

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“…As can be seen from this figure, the temperature dependence of l −1 is considerably weaker than that of d −1 . This feature is common for all the studied Laves-phase hydrides showing two frequency scales of H motion 1,24 and is consistent with low barriers for the localized H motion. Furthermore, the temperature dependence of l −1 seems to deviate from the Arrhenius behavior.…”

Section: Localized Hydrogen Motionsupporting

confidence: 82%

Hydrogen jump diffusion in C14-typeZrMn2H3: Quasielastic neutron scattering study

2007

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In order to study the mechanism and parameters of hydrogen diffusion in the hexagonal ͑C14-type͒ Lavesphase ZrMn 2 , we have performed quasielastic neutron scattering measurements for ZrMn 2 H 3 over the temperature range 10-390 K. It is found that the diffusive motion of hydrogen in this system can be described in terms of at least two jump processes: a fast localized H motion with the jump rate l −1 and a slower process with the rate d −1 associated with H jumps leading to long-range diffusion. The temperature dependence of d −1 in the range 225-390 K follows the Arrhenius law with the activation energy of 124± 4 meV. In the same range, the temperature dependence of l −1 deviates from the Arrhenius behavior and is considerably weaker than that of d −1 . The Q dependence of the elastic incoherent structure factor ͑studied up to Q max Ϸ 3.8 Å −1 ͒ suggests that the fast localized H motion in ZrMn 2 H 3 corresponds to two-site jumps within pairs of closely spaced interstitial Zr 2 Mn 2 sites.

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Section: Localized Hydrogen Motionsupporting

confidence: 82%

Hydrogen jump diffusion in C14-typeZrMn2H3: Quasielastic neutron scattering study

2007

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“…In most of Laves-phase hydrides AB 2 H x , H atoms occupy only the A 2 B 2 sites at low and intermediate hydrogen concentrations (up to ≈2.5). 43 Fruchart et al 44 found that, in ZrV 2 , within the range of stoichiometry used, both Zr 2 V 2 and ZrV 3 sites are occupied by deuterium with the relative occupancies depending on the total absorption. In ZrCr 2 , only the Zr 2 Cr 2 site is progressively filled until the formula approaches ZrCr 2 D 3.5 , near the experimental limit of absorption, at which point, a minor amount of deuterium may enter ZrCr 3 sites.…”

Section: Resultsmentioning

confidence: 99%

Hydrogen Storage in AB₂ Laves Phase (A = Zr, Ti; B = Ni, Mn, Cr, V): Binding Energy and Electronic Structure

et al. 2010

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Theoretical studies on the total energy, electronic structure, and bonding of the Zr 0.9 Ti 0.1 NiMn 0.5 Cr 0.25 V 0.25 alloy and its hydrides were performed using density functional theory calculations. This alloy crystallizes in the C14 Laves phase. To determine the equilibrium structural parameters for this compound, we performed lattice constants optimization. The optimized c/a ratio was found in good agreement with experimental data. When hydrogen is introduced in the AB 2 matrix, there are different sites to localize it with a variety of local environments. We found that A 2 B 2 sites are preferentially occupied. After hydrogenation, the volume of the alloy increases, whereas the binding energy remains practically the same up to 3.5 H/FU, indicating little interaction among hydrogen atoms. The electronic structure of AB 2 and AB 2 H 3.5 phases is also analyzed.

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“…Such a dependence was clearly Table 1 Structural parameters resulting from profile refinements for Ti3SbD2.6 at 4 K and 300 K. Calculated standard deviations for the last digit of parameters are given in parentheses. demonstrated for the 96g sites in cubic Laves phase deuterides [24,25]. Let us consider the geometrical aspects of the sublattices of 6d and 24k sites in Ti 3 SbD 2.6 .…”

Section: Neutron Diffractionmentioning

confidence: 99%

Hydrogen in Ti3Sb and Ti2Sb: Neutron vibrational spectroscopy and neutron diffraction studies

Skripov

Udovic

et al. 2010

Journal of Alloys and Compounds

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Hydrogen jump motion in Laves-phase hydrides: Two frequency scales

Cited by 13 publications

References 35 publications

Hydrogen jump diffusion in C14-typeZrMn2H3: Quasielastic neutron scattering study

Hydrogen jump diffusion in C14-typeZrMn2H3: Quasielastic neutron scattering study

Hydrogen Storage in AB₂ Laves Phase (A = Zr, Ti; B = Ni, Mn, Cr, V): Binding Energy and Electronic Structure

Hydrogen in Ti3Sb and Ti2Sb: Neutron vibrational spectroscopy and neutron diffraction studies

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Hydrogen jump motion in Laves-phase hydrides: Two frequency scales

Cited by 13 publications

References 35 publications

Hydrogen jump diffusion in C14-typeZrMn2H3: Quasielastic neutron scattering study

Hydrogen jump diffusion in C14-typeZrMn2H3: Quasielastic neutron scattering study

Hydrogen Storage in AB2 Laves Phase (A = Zr, Ti; B = Ni, Mn, Cr, V): Binding Energy and Electronic Structure

Hydrogen in Ti3Sb and Ti2Sb: Neutron vibrational spectroscopy and neutron diffraction studies

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Hydrogen Storage in AB₂ Laves Phase (A = Zr, Ti; B = Ni, Mn, Cr, V): Binding Energy and Electronic Structure