Related papers: A first-principles study of helium storage in oxid…
Density Functional Theory (DFT) calculations show a weak interaction between hydrogen and helium in iron, in contrast to previous reports of a strong trapping of hydrogen at helium. The strong preference of He and H to occupy regions with…
A known issue for future nuclear reactors is helium accumulation inside the steel structure materials, responsible for structural issues such as embrittlement and cracking. One possible solution is using new types of reinforced steel, such…
Evolutionary searches were employed to predict the most stable structures of perovskites with helium atoms on their A-sites up to pressures of 10 GPa. The thermodynamics associated with helium intercalation into [CaZr]F6, structure that…
ODS steels based on yttrium oxide have been suggested as potential fusion reactor wall materials due to their observed radiation resistance properties. Presumably this radiation resistance can be related to the interaction of the particle…
Understanding helium accumulation in plasma-facing or structural materials in a fusion reactor starts from uncovering the details of the migration of single and paired He interstitials. We have carried out a first-principles density…
The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC alpha-Fe was explored. Ten different low Sigma grain boundaries from the <100> and <110> symmetric tilt grain…
UO2 and (U,Pu)O2 solid solutions (the so-called MOX) nowadays are used as commercial nuclear fuels in many countries. One of the safety issues during the storage of these fuels is related to their self-irradiation that produces and…
The addition of alloying elements plays an essential role in helium (He) behaviours produced by transmutation in metal alloys. Effects of solutes (Ni, Cr, Ti, P, Si, C) on the behaviours of He and He-He pair in face-centred cube (fcc) iron…
The effect of interstitial hydrogen on the elastic properties of $\alpha$-iron is investigated using \textit{ab initio} density functional theory. We find that while the overall strength properties are reduced by H, the effects are mainly…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…
In the Large helical device, a change of energetic particle mode is observed as He concentration is varied in ion-ITB type experiments, having constant electron density and input heating power but with a clear increase of central ion…
Migration of halide defects guides ion transport in metal halide perovskites and controls the kinetics of halide mixing and phase separation. We study the diffusion of halide vacancies and interstitials in \ce{CsPb(I_{x}Br_{1-x})_{3}} and…
The macroscopic interactions of liquid iron and solid oxides, such as alumina, calcia, magnesia, silica, and zirconia manifest the behavior and efficiency of high-temperature metallurgical processes. The oxides serve dual roles, both as…
Space resolved concentrations of helium He metastable atoms in an atmospheric pressure radio-frequency micro-plasma jet were measured using tunable diode laser absorption spectroscopy. The spatial profile of metastable atoms in the volume…
Ion-implantation is a useful technique to study irradiation damage in nuclear materials. To study He effects in nuclear fusion conditions, He is co-implanted with damage ions to reproduce the correct He/dpa ratios in the desired or…
Past experiments about hydrogen absorption in niobium have revealed specific properties about interactions between interstitial hydrogen atoms. It has been reported that there are long-range attractive and short-range repulsive interactions…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
This manuscript embarks on an inquiry into the influence of helium implantation on nanocrystalline tungsten, a contender for plasma-facing components (PFCs) in nuclear fusion reactors. The study underscores the inevitability of helium…