Related papers: Impact-driven effects in thin-film growth: steerin…
The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics (MD). Whereas the STM provides atomically resolved information about the surface…
An in-situ nanoscopic investigation of the prototypical surface alloying system Ag/Pt(111) is reported. The morphology and the structure of the ultrathin Ag-Pt film is studied using Low Energy Electron Microscopy during growth at about 800…
When two or more atoms bind to a solid surface, the substrate can mediate an interaction between them. In this paper, we use density-functional theory to quantify the substrate-mediated pair interaction between two adatoms on a…
Recent experiments show that an atomic step on the surface of atomically thin metallic films can strongly affect electronic transport. Here we reveal multiple and versatile effects that such a surface step can have on superconductivity in…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
Faceted grain boundaries exhibit unusual segregation and migration tendencies. To gain a deeper understanding of how solute atoms interact with faceted interfacial structures during migration, this study probes the migration behavior of a…
The formation of patterned nanostructure in AgCo/Pt/MgO(001) thin film is simulated by a technique of combining molecular dynamics and phase-field theory. The dislocation (strain) network existing in Pt/MgO is used as a template whose…
Atomistic simulations using an EAM potential are carried out to investigate the first stages of plasticity in aluminum slabs, in particular the effect of both temperature and step geometry on the nucleation of dislocations from surface…
Decrease in the size of integrated circuits (IC) and metal interconnects raise resistivity due the amplification of electron scattering effects, which decreases the efficiency of chiplets. While previous studies have investigated the…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study of the relevant microscopic processes.…
Low-dimensional boundaries between phases and domains in organic thin films are important in charge transport and recombination. Here, fluctuations of interfacial boundaries in an organic thin film, acridine-9-carboxylic acid (ACA) on…
Molecular dynamics simulations are often used to study sputtering and thin film growth. Compressive stresses in these thin films are generally assumed to be caused by a combination of forward sputtered (peened) built-in particles and…
We have investigated the quantum dynamics of O2 dissociative adsorption on a Ag(111) surface. We performed the calculations with a Hamiltonian where the O2 translational motion is perpendicular to the surface and for O2 vibrational energy.…
The effects of a step defect and a random array of point defects (such as vacancies or substitutional impurities) on the force of friction acting on a xenon monolayer film as it slides on a silver (111) substrate are studied by molecular…
Faceted grain boundaries, where grain boundary area is increased in the name of producing low-energy segments, can exhibit new and unexpected migration trends. For example, several faceted $\Sigma$3 boundaries have demonstrated anti-thermal…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
We report the effects of reducing surface asperity size at the nanometer scale on metallic surfaces by plasma-assisted surface modification processes using simulations and experiments. Molecular dynamics (MD) simulations were conducted by…
Using molecular-dynamics simulation and finite-element modelling, we simulate nanoindentation into the three principal surfaces -- the (100), (110) and (111) surface -- of Cu and Al. In the elastic regime, the simulation data agree fairly…
The use of opto-thermal molecular energy storage at the nanoscale creates new opportunities for powering future microdevices with flexible synthetic tailorability. Practical application of these molecular materials, however, requires a…