Fundamental effects of W alloying on various properties of NbH phases

Hu, Yu-Lin; Gong, Hao; Chen, L.

doi:10.1016/j.ijhydene.2015.07.146

Cited by 11 publications

(3 citation statements)

References 30 publications

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“…Figure 8 shows the diffusion barrier energy path calculated for the hydrogen atom in the BCC niobium and HCP zirconium lattice. The results demonstrate a relatively good qualitative agreement with the results of other calculations for Nb [57,58] and Zr [47,48]. In niobium, the T1-T2 diffusion barrier was significantly lower than the T1-O1-T3 diffusion barrier.…”

Section: Resultssupporting

confidence: 86%

Distribution of Hydrogen and Defects in the Zr/Nb Nanoscale Multilayer Coatings after Proton Irradiation

et al. 2022

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Radiation damage is one of the significant factors limiting the operating time of many structural materials working under extreme conditions. One of the promising directions in the development of materials that are resistant to radiation damage and have improved physical and mechanical properties is the creation of nanoscale multilayer coatings (NMCs). The paper is devoted to the experimental comprehension of changes in the defect structure and mechanical properties of nanoscale multilayer coatings (NMCs) with alternating layers of Zr and Nb under irradiation. Series of Zr/Nb NMCs with different thicknesses of individual layers were fabricated by magnetron sputtering and subjected to H+ irradiation. The evolution of structure and phase states, as well as the defect state under proton irradiation, was studied using the methods of high-resolution transmission electron microscopy (HRTEM), X-ray diffraction analysis (XRD), glow discharge optical emission spectroscopy (GDOES), and positron annihilation spectroscopy (PAS). The layer-by-layer analysis of structural defects was carried out by Doppler broadening spectroscopy (DBS) using a variable-energy positron beam. To estimate the binding energy and the energy paths for the hydrogen diffusion in Zr/Nb NMCs, calculations from the first principles were used. When the thickness of individual layers is less than 25 nm, irradiation causes destruction of the interfaces, but there is no significant increase in the defect level, the S parameter (open volume defects amount) before and after irradiation is practically unchanged. After irradiation of NMC Zr/Nb with a thickness of layers 50 and 100 nm, the initial microstructure is retained, and the S parameter is significantly reduced. The GDOES data reveal the irregular H accumulation at the interface caused by significant differences in H diffusion barriers in the bulk of Zr and Nb multilayers as well as near the interface’s region.

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Section: Resultssupporting

confidence: 86%

Distribution of Hydrogen and Defects in the Zr/Nb Nanoscale Multilayer Coatings after Proton Irradiation

et al. 2022

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“…Experimental and theoretical studies have verified that alloying Nb with other metals is an effective approach to solve this problem [26][27][28][29][30]. Hu et al [31] reported that the W doping is supposed to be the key role in enhancing the mechanical properties of Nb 16 H, and is not conducive to the structural stability of the Nb 15 WH (TIS) phase. Moreover, doping Nb with W can reduce the diffusion barrier of H, and enhance diffusion paths for H [32].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigation of Atomic Hydrogen Adsorption and Diffusion on/into Mo-doped Nb (100) Surface

Wang

et al. 2018

Applied Sciences

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To investigate Mo doping effects on the hydrogen permeation performance of Nb membranes, we study the most likely process of atomic hydrogen adsorption and diffusion on/into Mo-doped Nb (100) surface/subsurface (in the Nb12Mo4 case) via first-principles calculations. Our results reveal that the (100) surface is the most stable Mo-doped Nb surface with the smallest surface energy (2.75 J/m2). Hollow sites (HSs) in the Mo-doped Nb (100) surface are H-adsorption-favorable mainly due to their large adsorption energy (−4.27 eV), and the H-diffusion path should preferentially be HS→TIS (tetrahedral interstitial site) over HS→OIS (octahedral interstitial site) because of the correspondingly lower H-diffusion energy barrier. With respect to a pure Nb (100) surface, the Mo-doped Nb (100) surface has a smaller energy barrier along the HS→TIS pathway (0.31 eV).

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“…Hu et al . reported that the addition of W can improve the mechanical properties of the Nb 16 H phase, decrease the structural stability of the Nb 15 WH (TIS) phase, lower the diffusion barrier of H, and enhance diffusion paths for H 13 , 14 . In addition, Ni is an effective catalytic component and widely used in metal-based alloy compounds for hydrogen storage.…”

Section: Introductionmentioning

confidence: 99%

Effects of Ni doping on various properties of NbH phases: A first-principles investigation

Wang

et al. 2017

Sci Rep

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Changes in the stability, hydrogen diffusion, and mechanical properties of the NbH phases from Ni-doping was studied by using first-principles methods. The calculation results reveal that the single H atom adsorption is energetically favorable at the tetrahedral interstitial site (TIS) and octahedral interstitial site (OIS). The preferred path of H diffusion is TIS-to-TIS, followed by TIS-to-OIS in both Nb16H and Nb15NiH. Ni-doping in the Nb15NiH alloy lowers the energy barrier of H diffusion, enhances the H-diffusion coefficient (D) and mechanical properties of the Nb16H phase. The value of D increases with increasing temperature, and this trend due to Ni doping clearly becomes weaker at higher temperatures. At the typical operating temperature of 400 K, the D value of Nb15NiH (TIS) is about 1.90 × 10−8 m2/s, which is about 80 times higher than that of Nb16H (TIS) (2.15 × 10−10 m2/s). Our calculations indicated that Ni-doping can greatly improve the diffusion of H in Nb.

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Fundamental effects of W alloying on various properties of NbH phases

Cited by 11 publications

References 30 publications

Distribution of Hydrogen and Defects in the Zr/Nb Nanoscale Multilayer Coatings after Proton Irradiation

Distribution of Hydrogen and Defects in the Zr/Nb Nanoscale Multilayer Coatings after Proton Irradiation

First-Principles Investigation of Atomic Hydrogen Adsorption and Diffusion on/into Mo-doped Nb (100) Surface

Effects of Ni doping on various properties of NbH phases: A first-principles investigation

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