Modeling and simulation for surface helium effect on hydrogen isotopes diffusion and trapping/detrapping behavior in plasma facing materials

Sun, Fei; Li, X.C.; Zhang, L.; Nakata, Moeko; Zhao, Mingzhong; Wada, Tadahiro; Yamazaki, Shota; Koike, Akifumi; Oya, Yasuhisa

doi:10.1016/j.jnucmat.2020.152227

Cited by 11 publications

(7 citation statements)

References 45 publications

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“…Currently, the transport theory of single-component HIs in metallic materials has been relatively well investigated, while multi-component HIs, although having similar chemical properties, is less successful and still require further research. In this section, a brief introduction to our previously established single-component HIs transport model, namely hydrogen isotopes diffusion and trapping (HIDT) [46], is provided. Then, we will place emphasis on introducing the established HI exchange model.…”

Section: Basic Model Of Hi Exchangementioning

confidence: 99%

“…Considerable research efforts have utilized the rate theory model to investigate HIs diffusion and trapping/de-trapping processes. Several simulation codes were developed, such as TMAP [48], DIFFUSE [49], MHIMS [47], and HIDT [9,46]. All these modeling and simulation works have proved the effectiveness of the classical macroscopic rate theory in studying HIs migration in materials.…”

Section: Introductionmentioning

confidence: 99%

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Mechanism of hydrogen isotope exchange for tritium removal in plasma-facing materials: a multi-scale investigation

Sun,

Hao,

Chen

et al. 2024

Nucl. Fusion

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The safety of future fusion reactors is critically dependent on the tritium (T) retention in plasma-facing materials. Hydrogen isotope exchange offers a method to redistribute hydrogen isotopes within solid materials, presenting a feasible approach for removing T from bulk materials and trapped by strong trapping sites. Nonetheless, unraveling the intricate mechanism behind hydrogen isotope exchange remains an urgent yet formidable challenge. This study undertakes a comprehensive investigation into the mechanism of hydrogen isotope exchange in tungsten materials across multiple scales. First, we developed a multi-component hydrogen isotope transport and exchange model (HIDTX) based on classical rate theory. The model validation was further carried out, demonstrating good consistency with the well-controlled laboratory experiments. From the results of different comparative models in HIDTX, it is found that the reduction in deuterium retention due to hydrogen isotope exchange was primarily driven by three synergistic effects: competitive re-trapping, collision, and swapping effects. Through molecular dynamics and first-principles calculations, the microscopic mechanism of hydrogen isotope exchange was revealed to be that the presence of hydrogen atoms in the interstitial sites surrounding a vacancy in tungsten decreased the binding energy between the vacancy and hydrogen. Meanwhile, we discovered that the combination of thermal desorption and hydrogen isotope exchange can significantly lower the temperature required for the hydrogen removal and enhance the removal rate. Particularly, the hydrogen removal time can be shortened by approximately 95% with simultaneous hydrogen isotope exchange compared to that with only thermal desorption. This work provides a practical guideline for comprehending and subsequently designing for efficient T removal in future nuclear fusion materials.

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Section: Basic Model Of Hi Exchangementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Mechanism of hydrogen isotope exchange for tritium removal in plasma-facing materials: a multi-scale investigation

Sun,

Hao,

Chen

et al. 2024

Nucl. Fusion

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“…Fewer D atoms can diffuse through the He bubbles layer into the undamaged layer. Moreover, the blocked D atoms then diffuse randomly, increasing diffusion flux back to the top surface [14,[40][41][42] driven by the concentration gradient. Consequently, the He bubble layer acts as a hydrogen permeation barrier near the surface and makes an important contribution to the reduction in D permeation.…”

Section: He Bubble Layer Barrier Effect On D Permeation Reductionmentioning

confidence: 99%

The effect of He-induced surface microstructure on D plasma-driven permeation through RAFM steel

Wang¹,

Zhou²,

Liu³

et al. 2022

Nucl. Fusion

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The effect of helium (He)-induced surface microstructure on D plasma-driven permeation through a reduced activation ferritic/martensitic (RAFM) steel CLF-1 has been studied. The CLF-1 steel is pre-exposed by He plasma with ion fluence of 1022-1024 He m-2 and an incident energy of 100 eV at 708 K. The following D plasma driven permeation (PDP) experiment is performed at 693 K. Steady-state D permeation flux decreases with the increase of He ion fluence. D diffusion coefficient is found not to be significantly affected by He pre-damage, while D reflection coefficient increases with the enhance of He ion fluence. Scanning electron microscope (SEM) and transmission electron microscope (TEM) analyses clearly reveal the evolutions of surface roughness and the He bubbles layer after He exposures. Elastic recoil detection (ERD) is used to identify He concentration depth profiles in the samples. Both the surface microstructure modification and the He bubble layer formation contribute to the reduction of D permeation.

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“…In addition, the vanadium affords the higher diffusivity of H among the BCC metals. [21] The decreased energy barrier indicated that the V doping is beneficial to the migration of H; in other words, as the migration of atoms tended to the directions with lower energy barriers, [27] the doping of V exhibits the trapping effect of H atoms in the alloys. Table 1.…”

Section: Hydrogen Diffusivitymentioning

confidence: 99%

First‐Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten

Cui

Zhang

et al. 2021

Crystal Research and Technology

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Using the first‐principles method based on the density functional theory, hydrogen diffusion, electron structure, and mechanical properties of hydrogen impurity in W15V structure are investigated in this paper. It is found that in W‐V lattice the single H atom tends to be located in the tetrahedral interstitial site nearest to V atom with the solution energy of 0.614 eV. The calculation of energy barriers shows that the V doping can be helpful to trap H atoms near the V atom. The analysis of the elastic moduli shows that the V‐alloying can decrease the strength and improve the ductility of pure W. In addition, the H impurity further enhances this situation. Besides, the effect of H impurity on pure W is greater than W15V structure. The results of this study offer a useful database for the research of W‐based alloys for plasma facing materials (PFMs).

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Modeling and simulation for surface helium effect on hydrogen isotopes diffusion and trapping/detrapping behavior in plasma facing materials

Cited by 11 publications

References 45 publications

Mechanism of hydrogen isotope exchange for tritium removal in plasma-facing materials: a multi-scale investigation

Mechanism of hydrogen isotope exchange for tritium removal in plasma-facing materials: a multi-scale investigation

The effect of He-induced surface microstructure on D plasma-driven permeation through RAFM steel

First‐Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten

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