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High-strength steel is a structural metal crucial for load-bearing components yet is known to be highly susceptible to hydrogen embrittlement (HE). Vanadium (V) and niobium (Nb) containing precipitated carbides introduce strong hydrogen…
Optical heating of plasmonic nanostructures is a critical challenge in nanoscale systems. Although plasmonic effects enable enhanced optical functionalities, the associated temperature rise can degrade performance in heat-sensitive…
Hydrogen is a promising energy carrier that can push forward the energy transition because of its high energy density (142 MJ kg-1), variety of potential sources, low weight and low environmental impact, but its storage for automotive…
Mg$_3$Sb$_2$ is a promising thermoelectric material that consists of nontoxic and earth-abundant elements. We investigate metallic-atom diffusion in Mg$_3$Sb$_2$ by calculating the defect formation energy and the diffusion energy barrier…
Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Novel pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh…
A comprehensive study of pulsed nitriding in AISI H13 tool steel at low temperature (400{\deg}C) is reported for several durations. X-ray diffraction results reveal that a nitrogen enriched compound (Epsilon-Fe2-3N, iron nitride) builds up…
Identifying applicable anode materials is a significant task for Li- and Na-ion battery (LIB and NIB) technologies. We propose the GaN monolayer (2D GaN) can be a good anode candidate. The GaN monolayer manifests stable Li/Na adsorption and…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
With 1.85 billion tons produced per year, steel is the most important material class in terms of volume and environmental impact. While steel is a sustainability enabler, for instance through lightweight design, magnetic devices, and…
Chemically inert Coatings on Havar entrance foils of the targets for [18F] production via proton irradiation of enriched water at pressurized conditions are needed to decrease the amount of ionic contaminants released from Havar. In order…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron…
Hydrogen is widely regarded as a cornerstone of future low-carbon energy technologies, yet the lack of safe, efficient, and reversible solid-state storage materials remains a major barrier to its large-scale deployment. Although porous…
This study focuses on amorphous boron nitride ($\rm \alpha$-BN) as a novel diffusion barrier for advanced semiconductor technology, particularly addressing the critical challenge of copper diffusion in back-end-of-line (BEOL) interconnects.…
The energy landscape of helium-nitrogen mixtures is explored by ab initio evolutionary searches, which predicted several stable helium-nitrogen compounds in the pressure range from 25 to 100 GPa. In particular, the monoclinic structure of…
Porous nanocarbon materials are seen as potential excellent materials for hydrogen storage due to their high surface area, excellent cycling stability and favorable kinetics. This study employs Density Functional Theory (DFT) simulations to…
Visualizing molecular transformations in real-time requires a structural retrieval method with {\AA}ngstr\"om spatial and femtosecond temporal atomic resolution. Imaging of hydrogen-containing molecules additionally requires an imaging…
There is a need for numerical models capable of predicting local accumulation of hydrogen near stress concentrators and crack tips to prevent and mitigate hydrogen assisted fracture in steels. The experimental characterisation of trapping…
We provide experimental evidence for confinement of water molecules in the pores of hexagonal structure of YPO4 at elevated temperatures upto 600 K using powder neutron diffraction. In order to avoid the large incoherent scattering from the…
Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeability. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal…