In previous reports, experimental studies have shown that both thermal stability and strength can be controlled by grain boundary (GB) segregation. this study, we investigate the segregation behavior of solute (Ti, Ag Ta) atoms to low/high-angle symmetric tilt boundaries (STGBs) W using density functional theory (DFT) calculations supported TEM experiments. We found no preference for Ti or Ta a...

The present study investigates some physical properties of KGaH3 and LiGaH3 whose lattice parameters band gap match well with a previous involving Ga-based hydride-perovskites. Both the compounds are found to be stable in cubic form have metallic character zero gap. TDOS PDOS confirm behavior by showing maximum conductivity at Fermi level. materials antiferromagnetic, anisotropic hard nature. i...

Aim of study: This study analyses how business strategy has influenced the export performance Spanish wine industry. In recent decades, Spain been among those countries that have significantly increased their exports.
 Area We used data collected from a survey comprising 339 wine-making companies
 Material and methods: The empirical analysis was carried out by sending subsequent telep...

Low-dimensional metal-semiconductor vertical heterostructures (VH) are promising candidates in the search of electronic devices at extreme limits miniaturization. Within this line research, here we present a theoretical/computational study NbS$_2$/WSe$_2$ hetero-junction using density functional theory (DFT) and conductance simulations. We first construct atomistic models VH considering all fiv...

Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...

High-entropy materials, for both complexity in structure and superiority performance, have been widely confirmed to be one possible kind of advanced electrocatalyst. Significant efforts dedicated modeling the atomic-level details high-entropy catalysts improve viability bottom-up design electrocatalysts. In this review, first, we survey developments various methods that are based on density fun...

Abstract Brain tumors are a large and heterogeneous group of neoplasms that affect the central nervous system include some deadliest cancers. Almost all conventional new treatments fail to hinder tumoral growth most malignant brain tumors. This is due multiple factors, such as intra-tumor heterogeneity, microenvironmental properties human brain, lack reliable models test therapies. Therefore, c...

We use theoretical X-ray absorption near-edge spectroscopy (XANES) to investigate the electronic structure of active sites on Co3O4 (001) surface during 2-propanol oxidation acetone in humid conditions. In gas phase, O K-edge spectra and acetone, as well that 2-propoxide considered a reaction intermediate, present no pre-edge peaks. Upon adsorption at Co site surface, spectrum presents distinct...