Related papers: Hydrogen-Mediated Control of Phase Formation and M…
High entropy alloys (HEA) show promise as a new type of high-performance structural material. Their vast degrees of freedom provide for extensive opportunities to design alloys with tailored properties. However, the compositional…
We present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the electrochemical behaviour of the electrolyte,…
Exploring new perspectives for green technologies is one of the challenges of the third millennium, in which the need for non-polluting and renewable powering has become primary. In this context, the use of hydrogen as a fuel is promising,…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
The influence of hydrogen on the structural evolutions of an Al-Mg-Si alloy during natural and artificial ageing was investigated experimentally. The aim of the study was a better understanding of interactions between hydrogen and…
Hydrogen embrittlement (HE) affects all major high-strength structural materials and as such is a major impediment to lightweighting e.g. vehicles and help reduce carbon-emissions and reach net-zero. The high-strength 7xxx series aluminium…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
The ability of high-entropy alloys (HEAs) for hydrogen storage is a rather new topic in the hydrogen community. HEAs with the C14 Laves phase have shown a high potential to reversibly store hydrogen at room temperature, but most of these…
Zirconium alloys are widely used in the nuclear industry because of their high strength, good corrosion resistance and low neutron absorption cross-section. However, zirconium has strong affinity for hydrogen which leads to hydrogen…
Hydrogen-based direct reduction offers a sustainable pathway to decarbonize the metal production industry. However, stable metal oxides, like Cr$_2$O$_3$, are notoriously difficult to reduce, requiring extremely high temperatures (above…
Infrastructure parts for a hydrogen (H) economy need alloys that are mechanically strong and at the same time resistant to the most dangerous and abrupt type of failure mode, namely, H embrittlement. These two properties are in fundamental…
The geological storage of hydrogen (H_2) requires reliable long-term caprock sealing, yet the nanoscale interactions between H_2 and clay minerals remain critically underexplored despite their importance for storage security. This lack of…
Hydrogen atoms absorbed by metals in the hydrogen-containing environments can lead to the premature fracture of the metal components used in load-bearing conditions. Since metals used in practice are mostly polycrystalline, grain boundaries…
The present study investigates the partial substitutions of Mn and Cu for Fe in the TiFe-system to gain better understanding of the role of elemental substitution on its hydrogen storage properties. The TiFe0.88-xMn0.02Cux (x = 0, 0.02,…
Green hydrogen can help to decarbonize parts of the transportation sector, but its power sector interactions are not well understood. It may contribute to integrating variable renewable energy sources if production is sufficiently flexible…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
Hydrogen is considered an alternative source of energy to fossil fuels for the fulfilment of current energy demands. Photocatalysis initiates the hydrogen evolution reaction which is believed to be the greenest approach to produce hydrogen…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…
A quantum effect at ambient conditions is presented. A benzene dithiol (BDT) molecule or a tetrahydrofuran (THF) molecule is used as a barrier molecule bridging the gold electrodes from a Mechanically Controllable Break junction. It has…