Synergetic effect of H and He with vacancy in vanadium solid from first-principles simulations

Li, Ruihuan; Zhao, Jijun; Wen, Bin

doi:10.1016/j.nimb.2012.10.043

Cited by 15 publications

(8 citation statements)

References 28 publications

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“…These results indicate that it is hardly possible for He impurities to occupy the H, T 0 si and T 0 c sites. Our results are further confirmed by the fact that the most stable interstitial site for a hydrogen impurity is the R site in the 6H-SiC host lattice [37], We notice that both He and hydrogen have the same energetically preferred interstitial sites in several other materials (e.g., vanadium alloys [38,39], beryllium [40,41] and iron [42]). Understanding the most stable interstitial site of He is the first step for understanding the trapping behavior of multiple He impurities inside small voids.…”

Section: Interstitial He In Bulk Sicsupporting

confidence: 74%

He–vacancy interaction and multiple He trapping in small void of silicon carbide

Zhang

et al. 2015

Journal of Nuclear Materials

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Section: Interstitial He In Bulk Sicsupporting

confidence: 74%

He–vacancy interaction and multiple He trapping in small void of silicon carbide

Zhang

et al. 2015

Journal of Nuclear Materials

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“…interstitial clusters are in a compressed state in the cluster compared with a free cluster [35]. Helium clusters in the vacancy significantly displace the metal atoms away from their original positions and the lattice expands as a result.…”

Section: (E) Clustering Of Helium Atoms In a Defect-containing Latticementioning

confidence: 99%

The effect of helium nano-bubbles on the structures stability and electronic properties of palladium tritides: a density functional theory study

2014

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Density functional theory calculations have been used to study the incorporation of helium in perfect and defect-containing palladium tritides, where we have calculated the energetics of incorporation and the migration behaviour. Helium atoms preferably occupy the octahedral interstitial and substitutional sites in the perfect and Pd vacancy-containing tritides, respectively. The energetics reveal that helium clusters can form in the lattice, which displace the Pd metal atoms. The defective lattice shows less expansion compared with the perfect lattice, which can accommodate the helium less easily. The path from octahedral–tetrahedral–octahedral sites is the lowest energy pathway for helium diffusion, and the energetics indicate that the helium generated from tritium decay can accumulate in or near the octahedral sites. Density of states analyses shows the hybridization between palladium d and tritium s orbitals and repulsion between palladium d and helium s orbitals, which can distort the lattice as a result of generating localized stress.

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“…Recently, Zhang et al [89] systemically studied He-He and He-metal interactions in transition metals using firstprinciples calculations. The strengths of He-He attraction in Cr, Mo, W, and Fe (with positive binding energies of Compared with He-He and H-H pairs, H-He interaction is weak repulsion with an equilibrium distance of 0.233 nm [92]. This indicates that interstitial H and He impurities cannot aggregate in absence of other defects directly.…”

Section: H-h He-he and H-he Interactionsmentioning

confidence: 99%

“…The interactions of H-H, He-He, and H-He with and without vacancy in vanadium are investigated by DFT calculations [56,77,80,[89][90][91][92], as listed in Table 4. In the perfect vanadium, the interactions of interstitial H-H pairs are weak attraction with the small binding energy of 0.04 eV [77] or 0.013 eV [80], and the equilibrium distance of an H-H pair is about 0.21 nm at two neighboring T-sites along the ⟨110⟩ direction.…”

Section: H-h He-he and H-he Interactionsmentioning

confidence: 99%

“…In turn, interstitial He can considerably facilitate vacancy formation by reducing vacancy formation energy in bcc metals [89]. H/He can strongly bind with vacancies, and the attractive binding energy between an H and a vacancy is 0.31 eV [77] (0.34 [79] and 0.33 eV [90]) and the stronger attraction for He-vacancy reaches 0.95 [56,92] and 1.29 eV [91], respectively. The binding strength of He-vacancy is larger than that of H-vacancy in vanadium, which is similar to the case of other metals like bcc Fe [62,96,97] and W [90,98,99].…”

Section: Interactions Of H and He With Vacanciesmentioning

confidence: 99%

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A review of solute-point defect interactions in vanadium and its alloys: first-principles modeling and simulation

Zhao

Zou

et al. 2021

Tungsten

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Vanadium alloys are the promising first wall and blanket materials for fusion reactors. Large amounts of helium (He) and hydrogen (H) impurities are produced inside the materials along with irradiation defects under neutron irradiation, leading to bubble formation and microstructure changes, which will degrade the thermal and mechanical properties of vanadium alloys. The microstructure changes of materials are influenced by the interactions of point defects with solute atoms. Nowadays, first-principles calculations are intensively performed to elucidate these interactions, clustering, and dissolution, which can provide valuable information for the design of high-performance anti-irradiation materials. This paper reviews the recent findings of the interactions of point defects (vacancies, self-interstitial atoms) with substitutional solutes and interstitial solutes (C, O, N, H, and He) as well as their clusters in vanadium and its alloys from first-principles calculations.

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Synergetic effect of H and He with vacancy in vanadium solid from first-principles simulations

Cited by 15 publications

References 28 publications

He–vacancy interaction and multiple He trapping in small void of silicon carbide

He–vacancy interaction and multiple He trapping in small void of silicon carbide

The effect of helium nano-bubbles on the structures stability and electronic properties of palladium tritides: a density functional theory study

A review of solute-point defect interactions in vanadium and its alloys: first-principles modeling and simulation

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