相关论文: Light element diffusion in Mg using first principl…

The recent works by the present authors predicted that the real part of heavy-ion optical potentials changes its character from attraction to repulsion around the incident energy per nucleon E/A = 200 - 300 MeV on the basis of the complex…

A model system is proposed to investigate the chemical equilibrium and mechanical stability of biological spherical-like nanoshells in contact with an aqueous solution with added dissociated electrolyte of a given concentration. The ionic…

We study the optical properties of small gold chains doped with different transition metal (TM) atoms (Ni,Rh,Fe) by using the time-dependent density-functional theory (TDDFT) approach. The optical absorption spectrum of such systems…

Atomic diffusion affects the properties of various engineering materials, which predominantly occur in the polycrystalline state. A rigorous description of polycrystalline diffusion must therefore account for crystallographic defects,…

This work investigates the problematic diffusion of metal atoms into phase change chalcogenides, which can destroy resonances in photonic devices. Interfaces between Ge2Sb2Te5 and metal layers were studied using X-ray reflectivity (XRR) and…

NdFeAs(O,F) thin films having different fluorine contents were grown on 5 deg. or 10 deg. vicinal cut MgO and CaF2 single crystalline substrates by molecular beam epitaxy. Structural characterisations by reflection high-energy electron…

Group IV semiconductor alloys and heterostructures such as SiGe, GeSn, Ge/Si and SiGe:C have been widely used and under extensive research for applications in major microelectronic and photonic devices. In the growth and processing of these…

Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…

Anisotropic diffusion processes emerge in various fields such as transport in biological tissue and diffusion in liquid crystals. In such systems, the motion is described by a diffusion tensor. For a proper characterization of processes…

We study light scattering by a hedgehog-like and linear disclination topological defects in a nematic liquid crystal by a metric approach. Light propagating near such defects feels an effective metric equivalent to the spatial part of the…

Boron (B) containing III-nitride materials, such as wurtzite (B,Ga)N alloys, have recently attracted significant interest to tailor the electronic and optical properties of optoelectronic devices operating in the visible and ultraviolet…

We present a study of diffusion of small tagged particles in a solvent, using mode coupling theory (MCT) analysis and computer simulations. The study is carried out for various interaction potentials. For the first time, using MCT, it is…

Thin film effects on the Magnetocrystalline Anisotropy Energy (MAE) of MnN were studied using density functional theory (DFT). Initially, strain effects on bulk MnN were considered as a proxy for lattice-matching induced strain and a linear…

The transport of biomolecules, drugs, or reactants encapsulated inside stimuli-responsive polymer networks in aqueous media is fundamental for many material and environmental science applications, including drug delivery, biosensing,…

Density functional theory $(DFT)$ studies show that doping of $3d TM$ atoms into $Mg_4^{0,+} (TMMg_3^{0,+})$ can alter the endothermic nature of molecular hydrogen adsorption on bare $Mg_4^{0,+}$. $H_2$ adsorption on $TMMg_3^{0,+}$ clusters…

The loading of a granular material induces anisotropies of the particle arrangement (fabric) and of the material's strength, incremental stiffness, and permeability. Thirteen measures of fabric anisotropy are developed, which are arranged…

The influence of elastic strains on the adsorption of H, O, and OH on the (111) surfaces of 8 fcc (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) and on the (0001) surfaces of 3 hcp (Co, Zn, Cd) transition metals was analyzed by means of density…

This paper addresses the topological structure of steady, anisotropic, inhomogeneous diffusion problems. Two discrete formulations: a) mixed and b) direct formulations are discussed. Differential operators are represented by sparse…

Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the original formulation of the theory, these variants allow for the…

The electroosmotic transfer (ratio of velocity of liquid to electric current density) and conductivity of disperse system were calculated as functions of volume fraction of disperse particles. The considered model of electric double layer…