Temperature effects on the point defects formation in [111] W by neutron induced collision cascade

Domínguez-Gutiérrez, F.J.

doi:10.1016/j.nimb.2021.11.025

Cited by 7 publications

(3 citation statements)

References 28 publications

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“…Here, S 1D i j (r i j ) represents a one-dimensional cubic spline for the two-body contribution, S 3D i jk is the three-dimensional spline for the three-body contribution, and the final term is the embedding energy contribution similar to the EAM potentials. Despite the simplicity compared to other machine-learning potentials, the tabGAP achieves meV/atom accuracy for tungsten-based high-entropy alloys and compares well with DFT for various elastic, defect, and melting properties [33,36] that can be applied to model defect production at high temperatures [37].…”

Section: Methodsmentioning

confidence: 91%

Nanoindentation of tungsten: From interatomic potentials to dislocation plasticity mechanisms

Domínguez-Gutiérrez

Grigorev

Naghdi

et al. 2023

Phys. Rev. Materials

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In this study, we employed molecular dynamics simulations, both traditional and machine learned, to emulate spherical nanoindentation experiments of crystalline W matrices at different temperatures and loading rates using different approaches, such as EAM, EAM with Ziegler, Biersack, and Littmark corrections, modified EAM, analytic bond-order approach, and a recently developed machine-learned tabulated Gaussian approximation potential (tabGAP) framework for describing the W-W interaction and plastic deformation mechanisms. Results showed similarities between the recorded load-displacement curves and dislocation densities, for different interatomic potentials and crystal orientations at low and room temperature. However, we observe concrete differences in the early stages of elastic-to-plastic deformation transition, revealing different mechanisms for dislocation nucleation and dynamics during loading, especially at higher temperatures. This is attributed to the particular features of orientation dependence in crystal plasticity mechanisms and, characteristically, the stacking fault and dislocation glide energies information in the interatomic potentials, with tabGAP being the one with the most well-trained results compared to density functional theory calculations and experimental data.

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Section: Methodsmentioning

confidence: 91%

Nanoindentation of tungsten: From interatomic potentials to dislocation plasticity mechanisms

Domínguez-Gutiérrez

Grigorev

Naghdi

et al. 2023

Phys. Rev. Materials

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“…Šestan et al [ 26 ] investigated the effect of helium implantation on microstructure evolution of polycrystalline W/W 2 C composite consolidated. For computational simulations, the method of MD has been broadly applied to study the collision cascades [ 27 , 28 , 29 ]. Domínguez-Gutiérrez investigated the formation damage in W and found the production of the Frenkel pair increases as a function of the temperature due to thermally activated mechanisms [ 27 ].…”

Section: Introductionmentioning

confidence: 99%

“…For computational simulations, the method of MD has been broadly applied to study the collision cascades [ 27 , 28 , 29 ]. Domínguez-Gutiérrez investigated the formation damage in W and found the production of the Frenkel pair increases as a function of the temperature due to thermally activated mechanisms [ 27 ]. In the study by Sand et al [ 29 ], collision cascades in W were observed, and they found the fractal nature of the cascades gave rise to a scale-less power-law-type size distribution of defect clusters.…”

Section: Introductionmentioning

confidence: 99%

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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An approach to evaluate the accuracy of interatomic potentials as applied to tungsten

Kosarev,

Shcherbinin,

Kistanov

et al. 2024

Computational Materials Science

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Temperature effects on the point defects formation in [111] W by neutron induced collision cascade

Cited by 7 publications

References 28 publications

Nanoindentation of tungsten: From interatomic potentials to dislocation plasticity mechanisms

Nanoindentation of tungsten: From interatomic potentials to dislocation plasticity mechanisms

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

An approach to evaluate the accuracy of interatomic potentials as applied to tungsten

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