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UKAEA-CCFE-PR(24)2402023
In this study, we compare the formation of radiation induced defects in W and W-Re-Os alloys, exposed to an equivalent dose of self-ion and neutron irradiation. Transmutation reactions in the neutron irradiated material are simulated in the ion implanted materials by alloying with representative quantities of Re and Os (1.4 and 0.1 at.% respecti…
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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)1842023
Atomistic simulations using ab initio density functional theory and machine-learned potentials have been employed to map the structural, thermodynamic, and kinetic properties of the T-WOx system (x = 0 to 3). The simulations reveal that the T permeability is low in WO2 , intermediate in W, and relatively high in WO
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UKAEA-CCFE-PR(23)172023
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield, and low long-term disposal radioactive footprint. However, t…
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UKAEA-CCFE-PR(24)2422022
Spinodal phase separation in SMART materials based on binary W-Cr with alloying 1 elements Y and Zr is systematically investigated by a combination of Density Functional Theory with Cluster Expansion Hamiltonian and large-scale Monte Carlo simulations with thermodynamic integration. Comparing alloying of Zr with those from Y, it is shown that there…
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UKAEA-CCFE-PR(23)1162022
Using exchange Monte Carlo (MC) simulations based on an ab initio-parameterized Cluster Expansion (CE) model, we explore the phase stability of low-Cr Fe-Cr alloys as a function of vacancy (Vac), carbon, and nitrogen interstitial impurity content. To parameterise the CE model, we perform density functional theory calculations for more than 1600 …
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UKAEA-CCFE-PR(23)1102022
The realisation of fusion energy depends on the development of advanced materials for challenging environments. Rapid screening of prototype alloys using magnetron sputtering and high throughput characterisation is currently being applied to candidate W alloys with improved mechanical performance, reduced activation and tolerance to damage from neu…
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UKAEA-CCFE-PR(22)492022
In the quest of new materials that can withstand severe irradiation and mechanical extremes for advanced applications (e.g. fission reactors, fusion devices, space applications, etc), design, prediction and control of advanced materials beyond current material designs become a paramount goal. Here, though a combined experimental and simula…
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UKAEA-CCFE-PR(22)432022
We present a Density Functional Theory-based cluster expansion model to predict the configurational energy of a multicomponent W-Ta-Cr-V-Hf quinary alloy. Coupled with Monte Carlo simulations we show that the model reproduces experimental observations. We analyze the thermodynamic properties of the W.31Ta.34Cr.05V.27Hf.03 system and observe two ph…
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UKAEA-CCFE-PR(22)412022
Showing 21 - 30 of 94 UKAEA Paper Results