相关论文: Work-Function-Dependent Reduction of Transition Me…
Using the data on the superconducting critical temperature ($T_{C}$) for a number of metal hydrides, we found a rule that makes it possible to predict the maximum $T_{C}$ based only on the information about the electronic structure of metal…
Tool Condition Monitoring (TCM) is vital for maintaining productivity and product quality in machining. This study leverages machine learning to analyze real-time force signals collected from experiments under various tool wear conditions.…
We investigate the effect of surface termination on the charge state of nitrogen vacancy centers, which have been ion-implanted few nanometers below the surface of diamond. We find that, when changing the surface termination from oxygen to…
The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with…
Understanding the electronic transport properties of layered, van der Waals transition metal halides (TMHs) and chalcogenides is a highly active research topic today. Of particular interest is the evolution of those properties with changing…
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 metal-insulator transition (MIT) is a fundamental phenomenon in condensed matter physics and a hallmark of strong electronic correlations. Hydrogen-based systems offer a simple yet powerful model for investigating the MIT, as their…
The production of high-quality hexagonal boron nitride (h-BN) is essential for the ultimate performance of two-dimensional (2D) materials-based devices, since it is the key 2D encapsulation material. Here, a decisive guideline is reported…
The experimental study of hydrogen bonds and their symmetrisation under extreme conditions is predominantly driven by diffraction methods, despite challenges of localising or probing the hydrogen subsystems directly. Until recently, H-bond…
In previous work,1 we showed that hydrogen metallizes in phase III at temperatures below ~200 K and at pressures near ~350 GPa. Here, we perform a detailed study of electrical conductivity R(T) in phase III over a pressure range of 200-400…
We investigate the mechanisms involved in the thermomigration of interstitial hydrogen in metals. Using irreversible thermodynamics, we develop a comprehensive mechanistic model to capture the controlling effects. Crucially, through…
Thermal transport in high-electron-mobility-transistor (HEMT) structures grown on 4H-SiC substrates by metalorganic-vapour-phase epitaxy (MOCVD) is systematically investigated. The thermal conductivity of the GaN channel and AlN buffer…
We investigate the effect of hydrogen on the mobility of a screw dislocation in body-centered cubic (bcc) iron using first-principles calculations, and show that an increase of screw dislocation velocity is expected for a limited…
Anomalous anisotropy of workfunction values in ternary alkali metal transition metal acetylides is reported. Workfunction values of some characteristic surfaces in these emerging semiconducting materials may differ by more than $\approx$ 2…
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically…
Topotactic reduction utilizing metal hydrides as reagents emerges as an effective approach to achieve exceptionally low oxidization states of metal ions and unconventional coordination networks. This method opens avenues to the development…
In conventional glassformers at sufficiently short times and low enough temperatures, molecules are mutually caged by the intermolecular potential. The fluctuation and dissipation from motion of caged molecules when observed by elastic…
The compressed hydrogen-rich compounds have received extensive attention as promising candidates for room temperature superconductivity, however, the high pressure required to stabilize such materials hinders their wide practical…
Polymers near the glass transition temperature Tg often exhibit a breakdown of time-temperature-superposition (TTS), with chain relaxation times and viscosity exhibiting a weaker temperature dependence than segmental relaxation times. The…
Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…