Ab initio screening of refractory nitrides and carbides for high temperature hydrogen permeation barriers

Bull, Sarah K.; Champ, Theodore A.; Raj, S. V.; Weimer, Alan W.; Musgrave, Charles B.

doi:10.1016/j.jnucmat.2022.153611

Cited by 8 publications

(5 citation statements)

References 88 publications

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“…For instance, Kura et al experimentally validated hydric hydrogen defect (H–Ti groups) formation in TiN x (0.7 < x < 1) and HfN x (0.8 < x < 1) with no evidence for the presence of N–H states, arguing that the reason hydrogen acts as a shallow acceptor is due to the low work function of the host materials (<4.4 eV). , Based on similar reasoning, Saito et al in reported that hydrogen favorably form bonds with Zr cations in Zr 3 N 4−δ . Analogous to experimental results, Bull et al identified Ti, Zr, and Hf cations as the most favorable H* adsorption sites on (100) planes in TiN, ZrN, and HfN FCC crystals …”

Section: Materials Selectionmentioning

confidence: 64%

“…Analogous to experimental results, Bull et al identified Ti, Zr, and Hf cations as the most favorable H* adsorption sites on (100) planes in TiN, ZrN, and HfN FCC crystals. 43 The work function of the VN(111) surface is reported to be 4.39 eV, 44 whereas for polycrystalline VN, the work function is expected to be lower. 45 NbN and TaN surfaces exposed to air have work functions between 4.7 and 4.8 eV, slightly higher than ZrN and HfN surfaces after ambient exposure.…”

Section: ■ Materials Selectionmentioning

confidence: 99%

“…Analogous to experimental results, Bull et al identified Ti, Zr, and Hf cations as the most favorable H* adsorption sites on (100) planes in TiN, ZrN, and HfN FCC crystals. 43 …”

Section: Materials Selectionmentioning

confidence: 99%

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Chemical Interaction of Hydrogen Radicals (H*) with Transition Metal Nitrides

Rehman,

van de Kruijs,

van den Beld

et al. 2023

J. Phys. Chem. C

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Transition metal nitrides (TMNs) are reported as protective coatings in reactive hydrogen environments. Although the permeation of H 2 through TMN coatings is well reported, their reducibility in H* environments is less investigated. In this work, we categorize the interaction of H* with ambient exposed TiN, ZrN, HfN, VN, NbN, and TaN thin films at 700 °C into three classes. We find that in TiN and VN samples, H*-induced reduction was limited to the surface (≈ top 2 nm). Significant denitridation was observed in ZrN and HfN samples beneath the surface, along with an increase in the transition metal oxide (TMO x ) fraction. Denitridation was observed in NbN and TaN samples as well, but the increase in the TMO x content was less than for ZrN and HfN. We propose a model in three steps: hydrogenation, formation of volatile species, and diffusion of subsurface atoms to the surface. We show that the interaction of H* with TiN, ZrN, HfN, VN, NbN, and TaN with partially oxidized surfaces can be explained using the preferred hydrogenation pathway (based on the work functions) and the thermodynamic driver for forming volatile species (NH 3 and H 2 O; based on the change in Gibbs free energy).

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Section: Materials Selectionmentioning

confidence: 64%

Section: ■ Materials Selectionmentioning

confidence: 99%

See 1 more Smart Citation

Chemical Interaction of Hydrogen Radicals (H*) with Transition Metal Nitrides

Rehman,

van de Kruijs,

van den Beld

et al. 2023

J. Phys. Chem. C

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“…All the density functional theory calculations were performed using the Vienna ab initio simulation package and projector-augmented wave pseudopotentials . The local density approximation was selected to describe the exchange correlation, and the cutoff energy was set at 500 eV.…”

Section: Methodsmentioning

confidence: 99%

“…All the density functional theory calculations were performed using the Vienna ab initio simulation package and projector-augmented wave pseudopotentials. 22 The local density approximation was selected to describe the exchange correlation, and the cutoff energy was set at 500 eV. The k-point grid density was set at 2 × 2 × 2, 5 × 5 × 5, and 7 × 7 × 7 for the structural optimization, the static calculations, and the density of states (DOS) calculations, respectively.…”

Section: Sol−gel Preparation Of Er 2 O 3 Coatingsmentioning

confidence: 99%

Effects of Internal Stress and Hydrogen Penetration on the Performance of Er₂O₃ Coatings as Hydrogen Permeation Barriers

Zheng,

Yang,

Yan

et al. 2024

ACS Appl. Mater. Interfaces

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Ceramic coatings that can effectively prevent hydrogen permeation have a wide range of applications in hydrogen energy and nuclear fusion reactors. In this study, for the first time, the internal stress of Er 2 O 3 coatings was found to be a key factor that could determine their hydrogen permeation resistance and lifespan. The internal stress was controlled by designing layered Er 2 O 3 coatings. The internal stress increased with an increasing number of Er 2 O 3 layers. When the number of layers was below 15, the increased internal stress did not adversely affect the coating performance and might help to increase its hydrogen permeation resistance. Although the overall thickness of the 15-layer Er 2 O 3 coating was only 97 nm, its hydrogen permeation reduction factor (PRF) reached the highest value of 626, whereas a further increase in the internal stress detrimentally affected the ability of the coating to reduce hydrogen permeation. In addition, the experimental observations and simulation results revealed that the performance of the Er 2 O 3 coatings was related to the hydrogen atoms that penetrated the coating, which weakened the Er−O bonds and consequently decreased the Er 2 O 3 fracture limit. This study provides insights into the effects of internal stress and hydrogen penetration on the performance of ceramic coatings as hydrogen permeation barriers and will help guide strategies for the structure design of hydrogen permeation barriers possessing high PRFs and long lifespans.

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Nitride coatings for environmental barriers: the key microscopic mechanisms and momentous applications of first-principles calculations

He,

Liu,

Zhou

et al. 2024

Surf. Sci. Tech.

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Protective nitride coatings are widely used in various industrial fields due to their exceptional mechanical, structural, and chemical stabilities under various harsh environments. Many nitride coatings have the inherent barrier function against the attack of environmental agents, making them splendid materials for, e.g., hydrogen permeation barriers, high-temperature-environment barriers, and tribocorrosion coatings. However, the long-term contact with aggressive environments may still result in the degradation of these coatings, where many processes occuring on various atomistic microstructures (e.g., surfaces, vacancies, grain boundaries, and coating/substrate interfaces) usually play the key roles. Here, we make a timely review on the microscopic mechanisms associated with the interactions between various microstructural entities and environmental agents, for which the first-principles calculations will be powerful in quantitatively revealing the essential interatomic bondings and thermodynamic/kinetic trends therein. Many successful application cases and possible future directions of first-principles calculations for these three kinds of nitride coatings are discussed here, which can shed much light on more optimization ways towards superior and durable nitride coatings through precise chemical tuning and structural design in the future.

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Ab initio screening of refractory nitrides and carbides for high temperature hydrogen permeation barriers

Cited by 8 publications

References 88 publications

Chemical Interaction of Hydrogen Radicals (H*) with Transition Metal Nitrides

Chemical Interaction of Hydrogen Radicals (H*) with Transition Metal Nitrides

Effects of Internal Stress and Hydrogen Penetration on the Performance of Er₂O₃ Coatings as Hydrogen Permeation Barriers

Nitride coatings for environmental barriers: the key microscopic mechanisms and momentous applications of first-principles calculations

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Ab initio screening of refractory nitrides and carbides for high temperature hydrogen permeation barriers

Cited by 8 publications

References 88 publications

Chemical Interaction of Hydrogen Radicals (H*) with Transition Metal Nitrides

Chemical Interaction of Hydrogen Radicals (H*) with Transition Metal Nitrides

Effects of Internal Stress and Hydrogen Penetration on the Performance of Er2O3 Coatings as Hydrogen Permeation Barriers

Nitride coatings for environmental barriers: the key microscopic mechanisms and momentous applications of first-principles calculations

Contact Info

Product

Resources

About

Effects of Internal Stress and Hydrogen Penetration on the Performance of Er₂O₃ Coatings as Hydrogen Permeation Barriers