Understanding the role of Fe, Cr and Ni in Zircaloy-2 with special focus on the role of Ni on hydrogen pickup

Than, Y. R.; Grimes, Robin W.; Bell, B.D.C.; Wenman, M.R.

doi:10.1016/j.jnucmat.2019.151956

Cited by 9 publications

(15 citation statements)

References 50 publications

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“…The results of this analysis are in agreement with the conclusion described in Section that Fe doping leads to a clustered H atom adsorption around the Fe atom. It is also consistent with the research conclusion of Than et al that Fe strongly tends to form clusters, thus inhibiting the movement of any clustered gas vacancies and then improving the corrosion resistance of the zirconium alloy …”

Section: Resultssupporting

confidence: 92%

“…Zirconium alloys are widely used in nuclear reactors as fuel cladding and structural materials because of their lower thermal neutron absorption cross section, excellent corrosion resistance, and good compatibility with UO 2 . − During the operation of the nuclear reactors, the zirconium claddings are oxidized by a primary coolant. Simultaneously, the zirconium claddings also absorb a fraction of hydrogen, which is released by the corrosion reaction of zirconium with water.…”

Section: Introductionmentioning

confidence: 99%

“…Their main concern was the effect of different coverages on hydrogen diffusion. Than et al suggested that some alloying elements added to Zr could inhibit corrosion and hydrogen absorption, for example, the addition of Sn, Fe, and Cr would reduce the hydrogen pickup fraction (HPUF) of the zirconium alloy. It is clear that alloying element additions, even at very low levels (below 1 atom %), have a significant impact on the HPUF .…”

Section: Introductionmentioning

confidence: 99%

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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: 92%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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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“…The second solution, which we propose in this paper, is to consider μ dop as a second variable in the system, other than μ f , and therefore, a second equation, besides the charge neutrality, is required to identify the two system variables. Surprisingly, though several researchers used the Northrup and Zhang method to plot fixed doped KVDs, − the exact method for performing these plots is not clearly mentioned. For example, Than et al mention briefly without highlighting the methodology that an initial guess for the value of μ dop can be obtained from a reference compound, and then the value is adjusted to provide the required doping level in a way that is independent of the choice of this reference compound.…”

Section: Introductionmentioning

confidence: 99%

Compound Semiconductor Dopability Assessed via the Maximum Carrier-to-Dopant Ratio and Facilitated by an Algorithmic Determination of the Fixed Doping Level Defect Equilibria

2022

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Kröger–Vink diagrams (KVD) are used to visualize the concentrations of defects across different thermodynamic conditions, such as temperature and chemical potential. For doped semiconductors, KVDs provide insights into the doping effect on changing the electronic charge carriers’ concentrations. Though KVDs with fixed doping levels are widely used, calculating the fraction of each charge state of the dopant is rarely discussed and is not straightforward in comparison to calculating the same fractions when the chemical potential is specified. Therefore, this paper presents an implementation of a self-consistent algorithm that finds the correct value of the dopant’s chemical potential corresponding to a specific doping concentration. Thus, the distribution of the dopant’s charge states is consequently calculated based on this chemical potential. This algorithm facilitates exploring the maximum electronic carrier-to-dopant ratio, which is a recently introduced metric to judge the dopant’s ability to inject excess electronic carriers in a semiconductor. The hematite phase of iron oxide (α-Fe2O3) was taken as a model system, and five different dopants at different temperatures (700–1300 K) and concentrations (0.25–1%) were analyzed. The analysis shows that higher temperatures and lower dopant’s concentrations maximize this ratio for both donors and acceptors. The origins of these observations were explained based on the equilibria of both native and dopant defects depicted by the KVDs. The implications of these results on doped hematite sample preparation conditions are discussed. The herein presented algorithm and analyses have broad applicability to compound semiconductors in the dilute limit of doping.

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“…Recent work has shown the presence of metallic Ni 0 in tetragonal ZrO 2 and linked it to higher hydrogen pickup in Zircaloy-2 samples [11]. Modelling work based on density functional theory (DFT) has gone further and identified a possible atomic scale mechanism for this increased hydrogen pickup [12]. The work reported here employs the same methodology to investigate the candidate alloying elements, Cu and Sb in tetragonal ZrO 2 , focusing on their impact on corrosion and hydrogen pickup.…”

Section: Introductionmentioning

confidence: 99%

Cu and Sb in tetragonal ZrO2 on fuel cladding

Than

Wenman

Grimes

2020

Journal of Applied Physics

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Atomic scale simulations were used to predict defect formation in tetragonal ZrO 2 doped with Cu and Sb. Both dopants form strong associations with oxygen vacancies impeding oxygen progression through the oxide. Sb suppresses the free oxygen vacancy population though Cu increases the concentration. Thus, while addition of Sb is predicted to be beneficial against corrosion, Cu will show a more complex behaviour. Previous simulations showed that Ni 0 promotes molecular hydrogen dissociation. Neither Cu nor Sb exhibit this behaviour despite Cu + having the same electronic configuration as Ni 0 . Both Cu and Sb show a favourable response to applied local space charges.

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Understanding the role of Fe, Cr and Ni in Zircaloy-2 with special focus on the role of Ni on hydrogen pickup

Cited by 9 publications

References 50 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

Compound Semiconductor Dopability Assessed via the Maximum Carrier-to-Dopant Ratio and Facilitated by an Algorithmic Determination of the Fixed Doping Level Defect Equilibria

Cu and Sb in tetragonal ZrO2 on fuel cladding

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