We consider the stability of a single step during epitaxial growth of a monolayer on a continuously supplied substrate in the presence of an imposed gradient in the deposition rate along the direction of growth. This allows control of instabilities that arise from asymmetries in the supply of atoms attaching from the upper and lower side of the step. We consider both a linear stability analysis...

This work focuses on simultaneous regulation of film thickness, surface roughness, and porosity in a multiscale model of a thin film growth process using the inlet precursor concentration as the manipulated input. Specifically, under the assumption of continuum, a partial differential equation model is first derived to describe the dynamics of the precursor concentration in the gas phase. The t...

Kinetic Monte Carlo (KMC) simulation is employed to represent the photochemical reactions involved in the initial phases of chlorophyll fluorescence (ChlF) emission from photosystem II (PSII). Comparison with a differential equation representation reveals similarities and differences. Both KMC and differential equation models can describe the kinetic variations and show the main characteristics...

We report our kinetic Monte Carlo (kMC) study of the impact of carbon co-implant on the pre-amorphization implant (PAI) process. We employed both BCA (Binary Collision Approximation) approach for the acquisition of the initial as-implant dopant profile and kMC method for the simulation of diffusion process during the annealing process. Our simulation study revealed that carbon coimplant process...

We explore the complex dynamical behavior of simple predator-prey models of biological coevolution that account for interspecific and intraspecific competition for resources, as well as adaptive foraging behavior. In long kinetic Monte Carlo simulations of these models we find quite robust 1/f -like noise in species diversity and population sizes, as well as power-law distributions for the life...

A figure of merit is proposed in order to optimize the self-organized growth of nanoscale elements into one-/two-dimensional arrays via a fine selection of the deposition/annealing conditions. This figure of merit has been designed to account for the most significant defects inherent in such arrays. Its versatility has been studied by kinetic Monte Carlo simulations of self-organized growth of ...

Motivated by the diffusion-reaction kinetics on interstellar dust grains, we study a first-passage problem of mortal random walkers in a confined two-dimensional geometry. We provide an exact expression for the encounter probability of two walkers, which is evaluated in limiting cases and checked against extensive kinetic Monte Carlo simulations. We analyze the continuum limit which is approach...

Diffusion of small two-dimensional Cu islands containing up to 10 atoms on Cu 111 has been studied using the newly developed self-learning Kinetic Monte Carlo SLKMC method which is based on a database of diffusion processes and their energetics accumulated automatically during the implementation of the SLKMC code. Results obtained from simulations in which atoms hop from one fcc hollow site to ...

EON is a software package that uses distributed computing, systematic coarse graining and bookkeeping of minima and first order saddle points too speed up adaptive kinetic Monte Carlo simulations. It can be used to optimize continuously differentiable functions of a large number of variables. The approach is based on finding minima of the cost function by traversing low-lying, first-order saddl...

We develop statistical mechanical models amenable to analytic treatment for the dissociative adsorption of O2 at hollow sites on fcc(100) metal surfaces. The models incorporate exclusion of nearest-neighbor pairs of adsorbed O. However, corresponding simple site-blocking models, where adsorption requires a large ensemble of available sites, exhibit an anomalously fast initial decrease in sticki...