Related papers: Adhesion and material transfer between contacting …
We study the influence of the surface energy and contamination films on rubber adhesion and sliding friction. We find that there is a transfer of molecules from the rubber to the substrate which reduces the work of adhesion and makes the…
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
We investigate the folding and forced-unbinding transitions of adsorbed semiflexible polymer chains using theory and simulations. These processes describe biologically relevant phenomena that include adhesive interactions between proteins…
Contact involving soft materials often combines dry adhesion, sliding friction, and large deformations. At the local level, these three aspects are rarely captured simultaneously, but included in the theoretical models by Mergel et al.…
Thermal annealing is a widely used thin-film processing technique for modifying interfacial optical losses and electronic scattering in plasmonic materials. Here, we investigate how thermal annealing of gold thin films deposited on silicon…
We discuss how surface roughness influence the adhesion between elastic solids. We introduce a Tabor number which depends on the length scale or magnification, and which gives information about the nature of the adhesion at different length…
Diffusion mediated interaction in metal-substrate assembly during high temperature annealing leads to possible formation of new composite materials. Here, sputtered grown Ti films on Si3N4/Si substrate has been reported to produce titanium…
Using molecular dynamics (MD) we study the dependency of the contact mechanics on the sliding speed when an elastically soft slab (block) is sliding on a rigid substrate with a ${\rm sin} (q_0 x)$ surface height profile. The atoms on the…
Understanding transition metal atoms' intercalation and diffusion behavior in two-dimensional (2D) materials is essential for advancing their potential in spintronics and other emerging technologies. In this study, we used density…
We present a molecular dynamics study of the contact between a rigid solid with a randomly rough surface and an elastic block with a flat surface. The numerical calculations mainly focus on the contact area and the interfacial separation…
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…
Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
We have employed a numerical procedure to analyze the adhesive contact between a soft elastic layer and a rough rigid substrate. The solution of the problem is obtained by calculating the Green's function which links the pressure…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
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…
We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110) surface, as…
We present the results of a multi-methodological study aimed at investigating the interaction between graphene and Tritium during its $\beta$-decay to Helium, under different levels of loading and geometrical configurations. We combine…