Insights into sulfur and hydrogen sulfide induced corrosion of sintered nanocopper paste: A combined experimental and ab initio study

The power semiconductor joining technology through sintering of copper nanoparticles is well-suited for die attachment in wide bandgap (WBG) semiconductors, offering high electrical, thermal, and mechanical performances. However, sintered nanocopper will be prone to degradation resulting from corrosion in sulfur-containing corrosive...

First - Principles study of hydrogen - Carbide interaction in bcc Fe

Rapid developments in the field of hydrogen energy have prompted the need for safe and efficient hydrogen transportation and storage. Steels form the backbone of the current energy infrastructure and thus offer a fast and cost-effective solution. Their excellent mechanical properties are attributed to the underlying microstructure which...

Understanding the Fundament of Virus Inactivation via Modeling

Historically, viruses have always been the causative agent of most human diseases. As one of the most devastating pandemics in human history, the COVID-19 pandemic, associated with SARS-CoV-2, is responsible for tens of millions of casualties in the world since the end of 2019. Meanwhile, it also has destabilized global economics. Therefore, in...

Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study

Lithium (Li) dopants have garnered attention as a means to enhance hydrogen (H₂) binding energies and capacities in 2D boron-based materials. However, it is unclear if and how these dopants affect H₂ dissociation and chemisorption. Using density functional theory (DFT) and nudged elastic band (NEB) calculations, reaction...

Tailoring nanostructured NbCoSn-based thermoelectric materials via crystallization of an amorphous precursor

Tailoring nanostructures is nowadays a common approach for enhancing the performance of thermoelectric Heusler compounds by decreasing the thermal conductivity without significantly affecting the electrical conductivity. However, the most widely reported method for obtaining nanostructured thermoelectrics, an approach based on crushing as...

First-principles study of dehydration interfaces between diaspore and corundum, gibbsite and boehmite, and boehmite and γ-Al₂O₃: Energetic stability, interface charge effects, and dehydration defects

Aluminum hydrate dehydration interfaces were studied using a van der Waals density functional. The interface configurations investigated here as a first exploration of possible interface geometries, were all found to have a reasonable probability of occurring. From gibbsite/boehmite and boehmite/γ-Al₂O₃ interface...

Efficient hydrogen storage in defective graphene and its mechanical stability: A combined density functional theory and molecular dynamics simulation study

A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H₂ storage. The study reveals H₂ desorption from hydrogenated defective graphene structure, V₂₂₂, to be exothermic. H₂ adsorption and desorption processes...

Adsorption of molybdenum on Zr-based MOFs for potential application in the ⁹⁹Mo/^99mTc generator

The potential of the metal–organic framework UiO-66 and its functionalized derivatives for their utilization in the ⁹⁹Mo/^99mTc generator was assessed. Molybdenum adsorption experiments, structure characterization, molecular simulations and column experiments with molybdenum-99 were carried out. The results showed that...

Combined Ab Initio and Experimental Study of Hydrogen Sorption in Dual-Phase Steels

Controlling the detrimental effect of hydrogen on the mechanical behaviour of advanced high strength steels is decisive for their application. Precipitates in steels can be useful in irreversibly trapping the hydrogen atoms, thereby preventing their diffusion to critical regions in the microstructure where they can be most detrimental. In...

Theoretical study on cation codoped SrTiO₃ photocatalysts for water splitting

The large band gap of SrTiO₃ is disadvantageous for photocatalytic applications. We therefore study cation codoping to modify the size of the band gap and extend the absorption to visible light. We identify efficient codoping schemes that guarantee charge compensation to avoid creation of localized states. Using the Heyd-Scuseria...

Impact of chemical fluctuations on stacking fault energies of CrCoNi and CrMnFeCoNi high entropy alloys from first principles

Medium and high entropy alloys (MEAs and HEAs) based on 3d transition metals, such as face-centered cubic (fcc) CrCoNi and CrMnFeCoNi alloys, reveal remarkable mechanical properties. The stacking fault energy (SFE) is one of the key ingredients that controls the underlying deformation mechanism and hence the mechanical performance of...

Interplay between lattice distortions, vibrations and phase stability in NbMoTaW high entropy alloys

Refractory high entropy alloys (HEA), such as BCC NbMoTaW, represent a promising materials class for next-generation high-temperature applications, due to their extraordinary mechanical properties. A characteristic feature of HEAs is the formation of single-phase solid solutions. For BCC NbMoTaW, recent computational studies revealed, however...

Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT6

We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals, and site energies in a system of two stacked molecular 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6), which is a model system for conducting devices in organic photocell applications. A density functional based computational study is reported...