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UKAEA-CCFE-PR(26)4192025
Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics simulations. The focus of this study is to develop a fast EAM potential for the interactions among the three elements…
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UKAEA-CCFE-PR(26)4162025
We propose a computational scheme for the diffusion and retention of multiple hydrogen isotopes with multi-occupancy traps parameterized by first principles calculations. We show that it is often acceptable to reduce the complexity of the coupled differential equations for gas evolution by taking the dynamic steady state, a generalisation of the Or…
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UKAEA-CCFE-PR(25)3772025
The vacancies and interstitials produced in high-energy collision cascades of irradiated tungsten can form prismatic dislocation loops with Burgers vectors 1⁄2⟨1 1 1⟩ and ⟨1 0 0⟩. The 1⁄2⟨1 1 1⟩ loops are very mobile, and their mobility is essential for the microstructure development of irradiated materials, It is a key parameter …
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UKAEA-CCFE-PR(26)4092024
We recast the Howie-Whelan equations for generating simulated transmission electron microscope (TEM) images, replacing the dependence on local atomic displacements with atomic positions only. This allows very rapid computation of simulated TEM images for arbitrarily complex atomistic configurations of lattice defects and dislocations in the dyna…
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UKAEA-CCFE-PR(25)3892023
Swelling and microstructural evolution of nanocrystalline (NC) tungsten are investigated by atomic scale simulations exploring the low temperature, high radiation exposure limit. Statistical analysis of microstructures containing at least a million atoms, with the grain size varying from 5 nm to 20 nm, suggests that their evolution is dominated …
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UKAEA-CCFE-PR(24)062023
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results. Particular attention has been paid to getting good elastic properties, including the relaxation volumes of small def…
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UKAEA-CCFE-PR(23)1712023
We simulate effects of irradiation on nanocrystalline tungsten in the athermal high dose limit using the creation-relaxation algorithm, where microstructural evolution is driven not by thermally activated diffusion, but by fluctuating stresses resulting from the production and relaxation of defects. Over the entire interval of radiation exposure sp…
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UKAEA-CCFE-PR(21)842021
The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model. Here we present a simple model for computing the thermal diffusivity of tungsten, based on the conductivity…
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UKAEA-CCFE-PR(21)562021
Hydrogen isotopes are retained in materials for fusion power applications, changing both hydrogen embrittlement and tritium inventory as the microstructure undergoes irradiation damage. But modelling of the highly damaged regime – over 0.1 displacements per atom (dpa) – where asymptotic saturation is observed, is difficult because a highly dama…
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UKAEA-CCFE-PR(20)1132020
Combining spatially resolved X-ray Laue diffraction with atomic-scale simulations, we observe how ion-irradiated tungsten undergoes a series of non-linear structural transformations with increasing irradiation exposure. Nanoscale defect-induced deformations accumulating above 0.02 displacements per atom (dpa) lead to highly fluctuating strains at ~…
Showing 1 - 10 of 14 UKAEA Paper Results