相关论文: Elucidating the initial steps in {\alpha}-uranium …
The explosive crystallization of germanium ultradisperse amorphous films is studied experimentally. We show that crystallization may be initiated by local heating at the small film thickness but it realizes spontaneously at the large ones.…
The framework of anisotropic hydrodynamics is used in 3+1 dimensions to analyze behavior of matter produced in ultra-relativistic heavy-ion collisions. The model predictions for the hadronic transverse-momentum spectra, directed and…
The different point defects formed by two hydrogen atoms or two helium atoms in tungsten were investigated through first-principles calculation. The energetically favorable site for a hydrogen atom is tetrahedral interstitial site while…
Copper and hydrogen are among the most common elements that are widely used in industrial and fundamental research applications. Copper surfaces are often exposed to hydrogen in the form of charged ions. The hydrogen ions can accelerate…
When a falling jet of fluid strikes a horizontal fluid layer, a hydraulic jump arises downstream of the point of impact provided a critical flow rate is exceeded. We here examine a phenomenon that arises below this jump threshold, a…
Optical properties of compressed fluid hydrogen in the region where dissociation and metallization is observed are computed by ab-initio methods and compared to recent experimental results. We confirm that above 3000 K both processes are…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
Different hypotheses have been proposed to explain the mechanism for the extremely low friction coefficient of carbon coatings and its undesired dependence on air humidity. A decisive atomistic insight is still lacking because of the…
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
During aqueous corrosion, atoms in the solid react chemically with oxygen, leading either to the formation of an oxide film or to the dissolution of the host material. Commonly, the first step in corrosion involves an oxygen atom from the…
Modeling hydrogen embrittlement (HE) is a long-standing engineering challenge, which has experienced significant developments in recent years. Yet, there is a gap in modeling the effect of the kinetics of hydrogen segregation at…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations we studied the behavior of ammonium polyhydride compounds…
Hydrogels have had a profound impact in the fields of tissue engineering, drug delivery, and materials science as a whole. Due to the network architecture of these materials, imbibement with water often results in uniform swelling and…
Urea denatures proteins due to its strong tendency to dehydrate the first solvation shell via urea-residue preferential binding. However, even after extensive experimental and computational investigations, the influence of urea on the…
Migration of hydrogen and hydride formation under thermal gradient leads to hydrogen redistribution in certain metals. These metals include zirconium, titanium, hafnium and their alloys with tendency to form hydrides. A computational method…
Titanium alloys can suffer from halide-associated stress corrosion cracking at elevated temperatures e.g., in jet engines, where chlorides and Ti-oxide promote the cracking of water vapour in the gas stream, depositing embrittling species…