相关论文: Ag-Cu alloy surfaces in an oxidizing environment: …

Surface sensitive x-ray scattering techniques with atomic scale resolution are employed to investigate the microscopic structure of the surface of three classes of liquid binary alloys: (i) Surface segregation in partly miscible binary…

We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…

Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…

Crystalline Co$_{x}$Cu$_{1-x}$ alloys show interesting magnetic behavior over the entire concentration regime. We here present a fully self- consistent first principles electronic structure studies of the electronic structure and magnetic…

We present the first ab initio molecular dynamics study of collisions between metal-oxide clusters and surfaces. The resulting trajectories reveal that the internal degrees of freedom of the cluster play a defining role in collision…

High-temperature solid-state reaction between orthorhombic AgF2 and monoclinic CuF2 (y = 0.15, 0.3, 0.4, 0.5) in a fluorine atmosphere resulted in coexisting solid solutions of Cu-poor orthorhombic and Cu-rich monoclinic phases with…

The paper presents the results of investigation of the structure of porous condensates of Ag-NaCl and Cu-NaCl composition; chemical and phase compositions and dimensions of nanoparticles, produced from the vapour phase by EBPVD method.…

A nearly-free-electron (NFE) model to describe STM spectroscopy of (111) metal surfaces with Kondo impurities is presented. Surface states are found to play an important role giving a larger contribution to the conductance in the case of…

Surface oxidation of high-purity copper is accelerated under tribological loading. Tribo-oxide formation at room temperature is associated with diffusion processes along defects, such as dislocations or grain boundaries. Here, we embark on…

Lithium-ion batteries (LIBs) have become essential in modern energy storage; however, their performance is often limited by the stability and efficiency of their components, particularly the cathode and electrolyte. Transition metal layered…

We studied dynamics of Au (001) surface in situ in 0.1 M HClO4 electrolyte solution using both coherent x-ray scattering and scanning tunneling microscopy (STM). The surface of Au (001) is known to reconstruct at cathodic potentials; the…

The forces of electrical imaging strongly polarize the surface of colloidal silica. I used X-ray scattering to study the adsorbed 2-nm-thick compact layer of alkali ions at the surface of concentrated solutions of 5-nm, 7-nm, and 22-nm…

Epitaxial silicene, which is one single layer of silicon atoms packed in a honeycomb structure, demonstrates a strong interaction with the substrate that dramatically affects its electronic structure. The role of electronic coupling in the…

Diffusion of Cu adatoms and dimers on Cu(111) and Ag(111) surfaces is analyzed basing on ab-initio surface potentials. As compared to the simple single adatom jumps that alternate between two states, dimers undergo more complex diffusion…

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…

Transition metal carbides have sparked unprecedented enthusiasm as high-performance catalysts in recent years. Still, the catalytic properties of copper (Cu) carbide remain unexplored. By introducing subsurface carbon (C) to Cu(111),…

Grain boundary (GB) segregation of solute atoms plays an important role in the microstructure and macroscopic mechanical properties of materials. The study of GB segregation of solute atoms using computational simulation has become one of…

Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…

First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…

Copper (Cu) segregation in medium and high-entropy alloys (M/HEAs) has shown significant influence on alloy properties. In this study, we investigate the effect of Cu segregation on evolution of irradiation-induced defects in FeNiCu, a…