The AlNbTiZr medium-entropy alloy (MEA) coatings with different Al contents were prepared on N36 zirconium alloy substrates by RF magnetron co-sputtering. The morphology, microstructure, mechanical properties, surface wettability and corrosion resistance of the AlNbTiZr MEA coatings were studied to evaluate the surface protection behavior of zirconium alloy cladding under operation conditions of a pressurized water reactor. The results showed that all the coatings were composite structures with amorphous and bcc-structured nanocrystals. With the increase of Al content, both the elastic modulus and hardness decreased first and then increased. The hydrophobicity of the coatings was enhanced compared with that of the substrate. The 10.2 at.% Al AlNbTiZr coating had the best corrosion resistance and the minimum oxygen penetration depth, which originated from the formation of a denser oxide layer consisting of Nb₂Zr₆O₁₇ and ZrO₂. This study provides an improved idea for the design and development of Al-containing MEA coating materials for accident tolerant fuel.

The alloy element Nb plays an important role in improving the performance of zirconium alloys in nuclear reactors. The effect mechanism of Nb doping on mechanical and thermodynamic properties was investigated using experimental and theoretical methods. The results of this study showed us that Nb doping refines grains and enhances hardness. The hardness increases from 2.67 GPa of pure Zr to 2.99 GPa of Zr1.5Nb. Depending on the first-principles calculations, the hardness decreases with the increase in the Nb concentration in the Zr matrix, namely from 2.45 Gpa of pure Zr to 1.78 GPa of Zr1.5Nb. If the first-principles calculations indicate that the hardness decreases with the increase in the Nb concentration in the Zr matrix, grain refinement or defects could play a major role in the increase in hardness. Furthermore, regarding the effect of Nb doping on thermal expansion coefficients, the increase in Nb content causes the thermal expansion coefficients to decrease, which might stem from the strong binding energy between Nb and Zr atoms. The thermal conductivities of three samples show similar changing trends, indicating that thermal conductivity begins to decrease at room temperature and reaches a minimum value of around 400 °C. The thermal conductivity of pure zirconium samples is consistently higher, is more obvious than that of Nb-doped samples in the test range, and decreases with an increase in the doping concentration. The possible reasons for this might stem from the distortion of the Zr matrix due to Nb substitution doping and grain refinement, both of which cause phonon propagation scattering and thus hinder the propagation of phonons. The results obtained herein may be useful for the development of advanced nuclear fuels and waste forms that utilize zirconium in applications beyond their current usage.

In this study, we investigated the behavior of xenon (Xe) bubbles in uranium dioxide (UO₂) grain boundaries using molecular dynamics simulations and compared it to that in the UO₂ bulk. The results show that the formation energy of Xe clusters at the Σ5 grain boundaries (GBs) is much lower than in the bulk. The diffusion activation energy of a single interstitial Xe atom at the GBs was approximately 1 eV lower than that in the bulk. Furthermore, the nucleation and growth of Xe bubbles in the Σ5 GBs at 1000 and 2000 K were simulated. The volume and pressure of bubbles with different numbers of Xe atoms were simulated. The bubble pressure dropped with increasing temperature at low Xe concentrations, whereas the volume increased. The radial distribution function was computed to explore the configuration evolution of Xe bubbles. The bubble structures in the GB and bulk material at the same temperature were also compared. Xe atoms were more regular in the bulk, whereas multiple Xe atoms formed a planar structure at the GBs.

In a fusion environment, tungsten, a plasma-facing material in a reactor, is subject to the irradiation of high-energy neutrons, generating a large amount of displacement damage and transmutation products (such as rhenium, Re). We studied the evolution of defects under irradiation in W and W-Re systems using the density functional theory (DFT) and rate theory (RT) method. The results indicate that the evolution of irradiation defects is mainly affected by the irradiation dose, dose rate, and temperature. During irradiation, loops form first in W, followed by the generation of voids, which are due to the different migration energies of point defects. Higher dose rates result in a higher density and larger size of defects in tungsten. Higher temperatures cause a decrease in void density and an increase in size. The results obtained at 600 °C were in good agreement with the reported TEM data. In W-Re alloys, it is indicated that the formation of loops is delayed because Re suppresses the nucleation of loops. The dynamic introduction of Re in W stabilizes the growth of defects compared to W-Re alloys, suggesting that transmuting elements have less detrimental effects on irradiation than alloying. As defect densities and sizes were quantified under different irradiation conditions, the results provide data for the multi-scale simulation of the radiation damage and thermal/mechanical properties in plasma-facing materials under fusion conditions.

Accurate evaluation of the thermal conductivity of UO₂ with defects is very significant for optimizing fuel performance and enhancing the safety design of reactors. We employed a method that combines the Boltzmann transport equation with DFT+U to calculate the thermal conductivity of UO₂ containing fission products and irradiation-induced point defects. Our investigation reveals that the thermal conductivity of UO₂ is influenced by defect concentration, defect type, and temperature. Fission products and irradiation defects result in a decrease in thermal conductivity, but they have markedly different impacts on phonon scattering mechanisms. Metal cations tend to scatter low-frequency phonons (less than 5.8 THz), while the fission gas xenon scatters both low-frequency and high-frequency phonons (greater than 5.8 THz), depending on its occupancy at lattice sites. Uranium vacancies scatter low-frequency phonons, while oxygen vacancies scatter high-frequency phonons. When uranium and oxygen vacancies coexist, they scatter phonons across the entire frequency spectrum, which further results in a significant reduction in the thermal conductivity of UO₂. Our calculated results align well with experimental data across a wide temperature range and provide fundamental insights into the heat transfer mechanisms in irradiated UO₂. These findings are essential for establishing a thermal conductivity database for UO₂ under various irradiation conditions and benefit the development of advanced high-performance UO₂ fuel.

Xe and Kr gases produced during the use of uranium dioxide (UO₂)-fuelled reactors can easily form bubbles, resulting in fuel swelling or performance degradation. Therefore, it is important to understand the influence of point defects on the behaviour of Xe and Kr gases in UO₂. In this work, the effects of point defects on the behavioural characteristics of Xe/Kr clusters in UO₂ have been systematically studied using molecular dynamics. The results show that Xe and Kr clusters occupy vacancies as nucleation points by squeezing U atoms out of the lattice, and the existence of vacancies makes the clusters more stable. The diffusion of interstitial Xe/Kr atoms and clusters in UO₂ is also investigated. It is found that the activation energy is ~2 eV and that the diffusion of the interstitial atoms is very difficult. Xe and Kr bubbles form at high temperatures. The more interstitial Xe/Kr atoms or vacancies in the system, the easier the clusters form.