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

Sen, H.S.; Polcar, Tomáš

doi:10.1016/j.jnucmat.2019.02.030

Cited by 23 publications

(16 citation statements)

References 58 publications

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“…It was evident that Cu is a weak point in the interface design; substitution of Cu by Zr could indeed represent the key solution allowing for a prompt introduction of this class of materials in the future of nuclear industry. Among various systems, the Zr/Nb one has been identified ,,− as appropriate from mechanical and thermal stability point of view. Zr/Nb system outperforms mechanical properties of Cu/Nb and W/Cu above 300 °C; indeed Zr–Nb alloys are currently used in CANDU-type reactor .…”

Section: Materials For Nuclear Reactorsmentioning

confidence: 99%

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Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications

et al. 2019

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Nanostructured materials are essential building blocks for the fabrication of new devices for energy harvesting/storage, sensing, catalysis, magnetic, and optoelectronic applications. However, because of the increase of technological needs, it is essential to identify new functional materials and improve the properties of existing ones. The objective of this Viewpoint is to examine the state of the art of atomic-scale simulative and experimental protocols aimed to the design of novel functional nanostructured materials, and to present new perspectives in the relative fields. This is the result of the debates of Symposium I “Atomic-scale design protocols towards energy, electronic, catalysis, and sensing applications”, which took place within the 2018 European Materials Research Society fall meeting.

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Section: Materials For Nuclear Reactorsmentioning

confidence: 99%

“…DFT calculations indicate Zr/Nb multilayer systems retain most of the mechanical properties of their bulk forms, thus becoming promising candidates for nuclear applications. The electronic structure calculations further reveal that He atom prefers to sit at the low electron density region within the material.…”

Section: Materials For Nuclear Reactorsmentioning

confidence: 99%

Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications

et al. 2019

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“…Radiation-induced defects and the corresponding changes in mechanical properties in irradiated materials have been carefully studied in recent decades for various multilayer coatings [1][2][3][4][5][6][7]. These structures with various crystal structures are widely used as self-healing coatings in radiation point defects, where vacancies and interstitials can recombine [8][9][10][11].…”

Section: Introductionmentioning

confidence: 99%

Effect of Proton Irradiation on the Defect Evolution of Zr/Nb Nanoscale Multilayers

Laptev

Ломыгин

Krotkevich

et al. 2020

Metals

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Nanoscale multilayer coatings (NMCs) with different crystal structures are considered as capable of self-healing after radiation damage due to the recombination of vacancies and interstitials. This work is focused on a defect distribution study of NMCs based on Zr/Nb layers (25/25 nm and 100/100 nm) after proton irradiation. Coatings with a total thickness of 1.05 ± 0.05 µm were irradiated by 900-keV protons using a pelletron-type electrostatic accelerator with an ion current of 2 µA for durations of 60 min to 120 min. The influence of the irradiation effect was studied by X-ray diffraction analysis (XRD), glow discharge optical emission spectrometry (GD–OES), and Doppler broadening spectroscopy using a variable energy positron beam. The results obtained by these methods are compatible and indicate that defect concentration of Zr/Nb NMCs remains unchanged or slightly decreases with increasing irradiation time.

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“…The distance between the Zr (002) and Nb (111) atomic layers in the interface was optimized. The equilibrium distance is equal to 2.215 Å, which is slightly lower than the result obtained in the previous theoretical work [24]. Finally, the atom positions in the three Zr and five Nb atomic layers nearest to the interface were relaxed.…”

Section: First-principles Calculations Of Zr/nb Multilayer Coatingsmentioning

confidence: 77%

“…Moreover, hcp/bcc systems have excellent potential for creating radiation-resistant composites since a high discrepancy of crystal lattices is present. The large discrepancy allows the incoherent and semi-coherent interfaces of hcp/bcc systems to be an effective sink for radiation defects and a barrier to dislocation propagation during deformation, as shown in recent studies [22][23][24][25][26][27]. However, incoherent and semi-coherent interfaces with distinctive crystallographic orientations, compositions, and structures will likely have different sink efficiencies.…”

Section: Introductionmentioning

confidence: 98%

First-Principles Calculations and Experimental Study of H+-Irradiated Zr/Nb Nanoscale Multilayer System

Laptev

Svyatkin

Krotkevich

et al. 2021

Metals

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Nanoscale multilayer coating (NMC) based on Zr/Nb layers (100/100 nm) before and after H+ irradiation was investigated by combining experimental techniques with first-principles calculations. Detailed studies of structural and phase state and defect structure of Zr/Nb NMC were performed using methods of transmission electron microscopy, X-ray structural analysis, glow discharge optical emission spectrometry, and the Doppler broadening spectroscopy using variable energy positron beam. The first-principles calculations of binding energies for hydrogen in metal Zr/Nb layers was carried out by the pseudopotential method within the density functional theory framework. First-principles calculations and experimental data indicate the presence of macro- and microstrains predominantly in the zirconium layers of Zr/Nb NMC. The main feature of the studied Zr/Nb NMC is the predominant hydrogen localization in Zr layers near the interfaces. The annihilation of positrons is shown to occur mainly in the Zr layers in the vicinity of the interface.

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

Cited by 23 publications

References 58 publications

Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications

Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications

Effect of Proton Irradiation on the Defect Evolution of Zr/Nb Nanoscale Multilayers

First-Principles Calculations and Experimental Study of H+-Irradiated Zr/Nb Nanoscale Multilayer System

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