Structure stability and electronic properties of the Zr-He system: First-principles calculations

Koroteev, Yu. M.; Лопатина, О. В.; Chernov, I. P.

doi:10.1134/s1063783409080137

Cited by 10 publications

(3 citation statements)

References 26 publications

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“…Since we do not know the specific grain orientations associated with fracture, the values of surface energy given in the table are estimated as the average of experimental values reported by Vitos et al [26]. Similarly, for the Hesolution energies, we have taken the values found using firstprinciples electronic-structure calculations performed using density functional theory (DFT) for the substitutional position of a He atom in the lattice from [22][23][24][25]. Table 1.…”

Section: Modelling Of He Accumulation At Grain Boundariesmentioning

confidence: 99%

An integrated model for materials in a fusion power plant: transmutation, gas production, and helium embrittlement under neutron irradiation

et al. 2012

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The high-energy, high-intensity neutron fluxes produced by the fusion plasma will have a significant life-limiting impact on reactor components in both experimental and commercial fusion devices. As well as producing defects, the neutrons bombarding the materials initiate nuclear reactions, leading to transmutation of the elemental atoms. Products of many of these reactions are gases, particularly helium, which can cause swelling and embrittlement of materials. This paper integrates several different computational techniques to produce a comprehensive picture of the response of materials to neutron irradiation, enabling the assessment of structural integrity of components in a fusion power plant. Neutron-transport calculations for a model of the next-step fusion device DEMO reveal the variation in exposure conditions in different components of the vessel, while inventory calculations quantify the associated implications for transmutation and gas production. The helium production rates are then used, in conjunction with a simple model for He-induced grain-boundary embrittlement based on electronic-structure density functional theory calculations, to estimate the timescales for susceptibility to grain-boundary failure in different fusion-relevant materials. There is wide variation in the predicted grain-boundary-failure lifetimes as a function of both microstructure and chemical composition, with some conservative predictions indicating much less than the required lifetime for components in a fusion power plant.

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Section: Modelling Of He Accumulation At Grain Boundariesmentioning

confidence: 99%

An integrated model for materials in a fusion power plant: transmutation, gas production, and helium embrittlement under neutron irradiation

et al. 2012

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“…For materials used in nuclear systems, energetic particles like neutrons, ions, or electrons can induce significant microstructure alteration, especially the generation of large concentrations of vacancies, which can strongly affect the He distribution. In general, the stabilities of these configurations, in descending order, are preexisting vacancy, BO, T, BT, S, and O. Koroteev et al [25] also reported that the configuration T is more stable than configuration O. However, they did not take other configurations into consideration.…”

Section: Structural Stabilitymentioning

confidence: 99%

“…The pioneering theoretical study by Koroteev et al [25] gives us a better understanding on the structure stability and electronic properties of the Zr-He system. However, their calculations were performed in a rather small system containing only two Zr atoms and one He atom, which corresponds to an extremely high helium concentration.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium inα-Zirconium

Zheng

Zhang

Zhou

et al. 2014

Advances in Condensed Matter Physics

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First-principles calculations within density functional theory have been performed to investigate the behaviors of helium inα-zirconium. The most favorable interstitial site for He inα-Zr is not an ordinary tetrahedral or octahedral site, but a basal octahedral site with a formation energy as low as 2.40 eV. The formation energy reduces to 1.25 eV in the presence of preexisting vacancies. The analysis on the density of states and the charge density has been carried out. In addition, the influences of He and small He-V complexes on the elastic properties have been studied. The He-V complexes have been found to greatly affect the elastic properties compared with He alone.

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Vacancy-interface-helium interaction in Zr-Nb multi-layer system: A first-principles study

Sen

Polcar

2019

Journal of Nuclear Materials

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Structure stability and electronic properties of the Zr-He system: First-principles calculations

Cited by 10 publications

References 26 publications

An integrated model for materials in a fusion power plant: transmutation, gas production, and helium embrittlement under neutron irradiation

An integrated model for materials in a fusion power plant: transmutation, gas production, and helium embrittlement under neutron irradiation

First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium inα-Zirconium

Vacancy-interface-helium interaction in Zr-Nb multi-layer system: A first-principles study

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