Related papers: Misfit-Dislocation-Mediated Heteroepitaxial Island…
We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of the Ag atom diffusion between the half unit cells (HUCs) on the Si(111)-(7x7) surface with and without the tip of the…
The mechanisms of dislocation/precipitate interaction were studied by means of discrete dislocation dynamics within a multiscale approach. Simulations were carried out using the discrete continuous method in combination with a fast Fourier…
An extended elastic eigenvector approach for adatom interactions is applied to model Nitrogen c(2x2) Atom islands on Cu(001). Oscillating interactions between adatom monomers or dimers are considered. Attractive pair interactions of adatoms…
The mechanism of diffusing diffusivity predicts that, in environments where the diffusivity changes gradually, the displacement distribution becomes non-Gaussian, even though the mean-squared displacement (MSD) grows linearly with time.…
The different mechanisms involved in the alloying of epitaxial nanocrystals are reported in this letter. Intermixing during growth, surface diffusion and intra-island diffusion were investigated by varying the growth conditions and…
In our earlier study of Ag island coarsening on Ag(111) surface using kinetic Monte Carlo (KMC) simulations we found that during early stages coarsening proceeds as a sequence of selected island sizes resulting in peaks and valleys in the…
We study the transport properties of particles draining from a silo using imaging and direct particle tracking. The particle displacements show a universal transition from super-diffusion to normal diffusion, as a function of the distance…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
Global optimization of transition paths in complex atomic scale systems is addressed in the context of misfit dislocation formation in a strained Ge film on Si(001). Such paths contain multiple intermediate minima connected by minimum…
We report simulations of submonolayer epitaxial growth using a continuum phase field model. The island density and the island size distribution both show scaling behavior. When the capillary length is small, the island size distribution is…
The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…
We investigate how the diffusion exponent is affected by controlling small domains in the phase space.The main Kolomogorov-Arnold-Moser - KAM island of the Standard Map is considered to validate the investigation. The bifurcation scenario…
We examine the island size distribution function and spatial correlation function of a model for island growth in the submonolayer regime in both 1 and 2 dimensions. In our model the islands do not grow in shape, and a fixed number of…
We show that mean-field rate equations for submonolayer growth can successfully predict island size distributions in the pre-coalescence regime if the full dependence of capture numbers on both the island size and the coverage is taken into…
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from…
A vertically shaken granular medium hosts a blade rotating around a fixed vertical axis, which acts as a mesorheological probe. At high densities, independently from the shaking intensity, the blade's dynamics show strong caging effects,…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
Aggregation of ice crystals is a key process governing precipitation. Individual ice crystals exhibit considerable diversity of shape, and a wide range of physical processes could influence their aggregation; despite this we show that a…
We study the global and the local transport and diffusion in the case of the standard map, by calculating the diffusion exponent $\mu$. In the global case we find that the mean diffusion exponent for the whole phase space is either $\mu=1$,…
Diffusion of atoms and molecules is a key process for the chemical evolution in the star forming regions of the interstellar medium. Accurate data on the mobility of many important interstellar species is however often not available and…