First-principle calculations, especially by the density functional theory (DFT), is used to study
the structure and properties of oxygen/metal interfaces. Adsorption of oxygen molecules or …

Corrosion and deformation are one of the main causes of material failure in aluminum
alloys, which increases the probability of accidents and causes huge economic losses. In …

In order to explore the corrosion mechanism of the 6082-aluminum alloy (Al alloy) in
environments containing H+ and Cl−, we employ first-principle calculations to study the …

The thermodynamic and kinetic behaviors of O atoms on and in different Al nanoparticles
(ANPs) and Al crystals have been systematically studied using first-principles calculations …

A fundamental understanding of the oxidation mechanisms of aluminum (Al) alloys is of
great importance for its applications in corrosion, catalysis, sensors, etc. In this work, we …

Thermal barrier coatings (TBCs) can improve the high-temperature performance of turbine
blades, however, the complex service environment such as Ca-Mg-Al-silicate (CMAS) is the …

The oxide growth mechanism on Al (100),(110) and (111) and the corresponding oxide film
properties were examined using all-atom molecular dynamics simulations. The growth …

We report the interfacial shear strength of graphene on pure and oxidized Ti and Al metal
surfaces using density functional theory calculations. Our results show significant changes to …

Metal sealing rings with high hardness can improve wear resistance and reduce internal
leakage. In this study, the double glow plasma surface alloying (DGPSA) technique was …

This paper investigates the thermochemistry of the heterogeneous Al/CuO thermite reaction
through density functional theory calculations. We examine the interactions of atomic Al, Cu …