Displacement cascades database from molecular dynamics simulations in tungsten

Liu, Lixia; Qiu, Rongyang; Chen, Yangchun; Jiang, Mingxuan; Gao, Ning; Huang, Bowen; Gao, Fei; Hu, Wangyu; Deng, Hui

doi:10.1016/j.jnucmat.2023.154415

Cited by 6 publications

(3 citation statements)

References 48 publications

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“…According to the results, the maximum and stable values of defects are not linearly increased by increasing temperature, whether it is a single crystal or a bicrystal. In previous studies, the researchers found that the stable value of defects is reduced with increasing temperature in a single crystal of tungsten [ 44 , 45 ]. However, in their studies, only a limited temperature range two (363 K and 600 K) or three (100 K, 500 K and 900 K) temperatures were investigated.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, the influence of temperature on simulation results needs to be further verified over a wider temperature range. For example, Sahi et al [ 44 ] found that the defects did not increase with increasing temperature in the study of α-iron under irradiation. In addition, there are few studies on the variation law of the number of defects in bicrystals with increasing temperature.…”

Section: Resultsmentioning

confidence: 99%

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The Evolution of Structural Defects under Irradiation in W by Molecular Dynamics Simulation

et al. 2023

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Tungsten (W) can be used in plasma-facing components in a fusion reactor because of its excellent radiation resistance. Some studies have found that nanocrystalline metals with a high density of grain boundary show a higher ability to resist radiation damage compared to conventional coarse-grained materials. However, the interaction mechanism between grain boundary and defect is still unclear. In the present study, molecular dynamics simulations were carried out to explore the difference of defect evolution in single-crystal and bicrystal W, while the effects of temperature and the energy of the primary knocked atom (PKA) were taken into account. The irradiation process was simulated at the temperature range of 300 to 1500 K, and the PKA energy varied from 1 to 15 keV. The results show that the generation of defects is more sensitive to the energy of PKA than temperature; the number of defects increases at the thermal spike stage with the increase of the PKA energy, but the correlation with temperature is not strong. The presence of the grain boundary prevented the recombination of interstitial atoms and vacancies during the collision cascades, and the vacancies were more likely to form large clusters than interstitial atoms in the bicrystal models. This can be ascribed to the strong segregation tendency of the interstitial atoms to grain boundaries. The simulations provide useful information for understanding the role of grain boundaries in the evolution of irradiated structural defects.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

The Evolution of Structural Defects under Irradiation in W by Molecular Dynamics Simulation

et al. 2023

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“…Here, a set of random recoil directions (including fifty arbitrary points in the triangles) and seven typical directions (i.e. <100>, <111>, <110>, <122>, <133>, <135> and <235>), are considered to clarify the direction dependence of TDE in W. Note that these specific recoil directions contain both lowindex and high-index directions, and have been widely used in previous studies [33][34][35][36].…”

Section: Threshold Displacement Energy In Bulk Systemmentioning

confidence: 99%

Defect production in tungsten under sub-threshold energy irradiation: role of hydrogen and surface effects

Huang,

Li,

et al. 2024

Nucl. Fusion

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Despite the low solubility of hydrogen isotopes (HIs) in tungsten (W), their concentration can reach up to ~ 10 at.% after low-energy plasma irradiation. This is generally attributed to the vacancies that may accommodate excessive HIs. However, the kinetic energy of incident HIs transferred to W is far below the energy threshold to create a Frenkel pair, the underlying mechanism of defect production is still unclear. Here, we investigate the influence of H on the defect production in W using the molecular dynamic simulations. It is found that the threshold displacement energy (TDE) in bulk W slight decreases with the increasing of H concentration. This is due to the formation of H-vacancy complexes, which prevents the vacancy-interstitial recombination. More importantly, the H effects are significantly magnified in the surface region. On the one hand, the maximum kinetic energy transferred from 400 eV H to W can reach up to ~ 21 eV due to the double-hit process, which is two times higher than that predicted by elastic collision model. On the other hand, the momentum transferred to W is completely random, including both the recoil direction upward and downward from the surface. Accordingly, the lowest TDE in W surface is only 15-21 eV at sub-surface layers with the depth of 6.7-11.1 Å, which is lower than the maximum kinetic energy transferred to W. Therefore, the low-energy HIs irradiation can create the defects in W surface directly. Our findings provide deep insight into defect production in W at sub-threshold energy and have wider implications for materials performance under low-energy ions irradiation.

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Effect of irradiation on mechanical properties of symmetrical grain boundaries in BCC tungsten: an atomistic study

Lin,

Nie,

et al. 2024

Appl. Phys. A

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Displacement cascades database from molecular dynamics simulations in tungsten

Cited by 6 publications

References 48 publications

The Evolution of Structural Defects under Irradiation in W by Molecular Dynamics Simulation

The Evolution of Structural Defects under Irradiation in W by Molecular Dynamics Simulation

Defect production in tungsten under sub-threshold energy irradiation: role of hydrogen and surface effects

Effect of irradiation on mechanical properties of symmetrical grain boundaries in BCC tungsten: an atomistic study

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