Interactions of hydrogen with zirconium alloying elements and oxygen vacancies in monoclinic zirconia

Haurat, Emile; Crocombette, Jean-Paul; Tupin, Marc

doi:10.1016/j.actamat.2021.117547

Cited by 6 publications

(3 citation statements)

References 34 publications

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“…Combined with the discussion in Sections and 3.3, it is shown that the effect of Sn doping on hydrogen adsorption on the zirconium surface is negligible, no matter from the analysis of adsorption energy, charge transfer, or electronic structure. This result is consistent with the conclusion that there is almost no interaction between H and Sn atoms …”

Section: Resultssupporting

confidence: 93%

“…This result is consistent with the conclusion that there is almost no interaction between H and Sn atoms. 40 As seen by comparing Figure 6d(IV) and d(V), the doped Fe undergoes a violent chemical reaction with the H atom and forms a significant PDOS adsorption peak. Furthermore, H atom adsorption on the Zr(0001)Fe surface is mainly contributed by the electronic states of Zr(s), Zr(d) (Figure 6d(III)), plenty of Fe(s), and minor Fe(d) (Figure 6d(IV)) orbitals.…”

Section: Effect Of Elemental Doping On Charge Transfermentioning

confidence: 90%

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Effect of Elemental Doping on the Adsorption Behavior and the Mechanism of Hydrogen Adsorption on the Zirconium Surface

et al. 2022

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This study used the Monte Carlo (MC) and density functional theory (DFT) methods to simulate the adsorption process of a H atom on element (vacancy, Cr, Sn, and Fe)-doped Zr(0001) surfaces and further analyzed the adsorption site distribution, adsorption energy, charge transfer, and electronic structure, etc. of the doped zirconium surface model. Simulated results indicated that (i) although the doping of vacancy, Cr, Sn, and Fe had a significant effect on the adsorption site distributions of the H atom on the Zr(0001) surface, they showed completely different distribution patterns. (ii) Vacancy doping promoted the adsorption of the H atom on the Zr(0001) surface. The H atom would penetrate the zirconium matrix along the vacancy and then occupy the octahedral gap stably. On the contrary, the doping of Cr, Sn, and Fe inhibited Zr(0001) surface hydrogen uptake in the order of Fe > Cr > Sn, where the effect of Sn could be negligible. (iii) Fe doping had the greatest effect on the chemical reaction mechanism of H adsorption on the Zr(0001) surface, which significantly converted the chemical reaction from Zr−H-to Fe−H-dominated, while Cr doping caused the formation of the Cr−H and Zr−H coaction mechanism, and Sn doping had almost no effect on the mechanism of H adsorption on the Zr(0001) surface.

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Section: Resultssupporting

confidence: 93%

Section: Effect Of Elemental Doping On Charge Transfermentioning

confidence: 90%

Effect of Elemental Doping on the Adsorption Behavior and the Mechanism of Hydrogen Adsorption on the Zirconium Surface

et al. 2022

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“…In this regard, the pre-existing oxygen vacancies trapped in tetragonal ZrO2 possess an intrinsic potential for hindering hydrogen permeation. Previous related research has also reported dense oxide coating composed of a mixture of monoclinic ZrO2 and tetragonal ZrO2, which exhibited excellent hydrogen permeation resistance effects [41,42]. From a mesoscopic point of view, the transfer of hydrogen atoms is more likely to occur with the cracking or local delamination of coatings, hence both the integrity and the lower permeability of hydrogen in the oxide film are in favor of the oxide layer as the hydrogen permeation barrier.…”

Section: Hydrogen Permeation Barrier Property Of the Thick Zirconia C...mentioning

confidence: 84%

Direct Fabrication and Characterization of Zirconia Thick Coatings on Zirconium Hydride as a Hydrogen Permeation Barrier

et al. 2023

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The present work attempted to produce thick zirconia coatings formed by micro-arc oxidation as a hydrogen permeation barrier on zirconium hydride alloy. A novel multiphase zirconia coating was achieved, exhibiting superior hydrogen permeation barrier performance. The growth dynamics, formation mechanism, and phase evolution behavior of thick zirconia coatings were explored, and the hydrogen permeation barrier performance was evaluated by means of vacuum dehydrogenation experiment. The hydrogen desorption quantity was monitored by analyzing pressure changes with a quadruple mass spectrometer (QMS). Experimental results show that the multiphase coatings were composed of monoclinic ZrO2 (m-ZrO2), tetragonal ZrO2 (t-ZrO2), and a trace of cubic ZrO2 (c-ZrO2). The coatings were generally divided into a dense and uniform inner, intermediate layer, and a porous top layer. The quantitative analysis indicates an increased amount of m-ZrO2 toward the coating surface and an increased amount of t-ZrO2 toward the oxide/metal interface. This novel multiphase thick zirconia coating can noticeably improve hydrogen permeation resistance, and the permeation reduction factor (PRF) value is improved by nearly 13 times compared with bare zirconium hydride. It is demonstrated that hydrogen desorption is retarded to some extent in the presence of thick zirconia coating. Hydrogen desorption of the sample with ceramic coating started at 660 °C, which was apparently higher than that of the sample without coating.

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Proton diffusion in two model grain boundaries of monoclinic zirconia

Haurat,

Crocombette,

Jublot

et al. 2024

Acta Materialia

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Interactions of hydrogen with zirconium alloying elements and oxygen vacancies in monoclinic zirconia

Cited by 6 publications

References 34 publications

Effect of Elemental Doping on the Adsorption Behavior and the Mechanism of Hydrogen Adsorption on the Zirconium Surface

Effect of Elemental Doping on the Adsorption Behavior and the Mechanism of Hydrogen Adsorption on the Zirconium Surface

Direct Fabrication and Characterization of Zirconia Thick Coatings on Zirconium Hydride as a Hydrogen Permeation Barrier

Proton diffusion in two model grain boundaries of monoclinic zirconia

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