相关论文: Effect of Surface Treatment on High-Temperature Ox…
The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…
Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first-principles investigations on the (111) surface of this…
In this study, the dynamic oxidation state changes of pure Pt and 50at% PtPd alloy catalysts were investigated during a temperature ramp from 80 to 450 C under a reactive gas mixture of 500 ppm NO and 3 % Oxygen in Nitrogen atmosphere.…
Alloying Ti-Al-N coatings with Ta has proven to enhance their hardness, thermal stability, and oxidation resistance. However, especially for arc-evaporated Ti-Al-Ta-N coatings only limited information on the detailed influence of the…
We experimentally discovered that Al2O3 and MgO exhibit well-pronounced nanometric modifications on the surfaces when irradiated under grazing incidence with 23 MeV I beam, in contrast to normal incidence irradiation with the same ion beam…
The brittleness of an aluminide diffusion coating protecting a Ren\'e 125 Ni-based polycrystalline superalloy was investigated over a wide range of temperatures in its as-received and thermally aged form. Isothermal and thermal cycled aging…
Surface termination and interfacial interactions are critical for advanced solid-state quantum applications. In this paper, we demonstrate that atomic layer deposition (ALD) can both provide valuable insight on the chemical environment of…
To help understand the high activity of silver as an oxidation catalyst, e.g., for the oxidation of ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the interaction and stability of oxygen species at the Ag(111)…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…
The ability to protect refined metals from reactive environments is vital to many industrial and academic applications. Current solutions, however, typically introduce several negative effects, including increased thickness and changes in…
In-depth understanding of the retarded oxidation phenomenon observed during the oxidation of silicon nanostructures is proposed. The wet thermal oxidation of various silicon nanostructures such as nanobeams, concave/convex nanorings and…
Melting behaviors of aluminum (111) perfect/nonperfect surfaces, characterized by structure ordering parameter, have been investigated by classical molecular dynamics simulation with embedded atom method potential. Al (111) perfect surface…
The durability of passivable metals and alloys is often limited by the stability of the surface oxide film, the passive film, providing self-protection against corrosion in aggressive environments. Improving this stability requires to…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
Ti$_3$C$_2$T$_x$ is a leading compound within the MXenes family and can find host in widespread applications. It is synthesized by selectively etching layers from the Ti$_3$AlC$_2$ precursor, and this process typically introduces surface…
In this work a representative nickel superalloy, Ni70W20Nb10, was investigated in the presence of chlorine to quantify its early-stage dissolution behavior. Surface structures were generated from a bulk configuration sampled in equilibrium…
Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of…
Further development of nuclear power plant technology relies heavily on materials durability under operating conditions. Estimating the materials performance in the operando tests is crucial. In this paper, the mechanical behavior of thin…
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…