TFOx: A versatile kinetic Monte Carlo program for simulations of island growth in three dimensions

A three dimensional (3D) kinetic Monte Carlo (KMC) code has been developed that simulates the general behavior of the 3D irreversible nucleation and growth of epitaxial islands, as motivated by experimental observations of oxide nuclei formation and growth during the early stages of copper oxidation. This package was originally a versatile two dimensional (2D) KMC code [Thin Film Oxidation (TFOx)] that considered a variety of elementary steps, including deposition, adsorption, surface diffusion, aggregation, desorption, and substrate-mediated indirect interactions between static adatoms. We extended TFOx to describe 3D island growth. This new version of TFOx is composed of a C++ console program and Python graphical user interface (GUI), such that parameterized simulation, parallel execution, and 3D growth capabilities are feasible. We examined the effects of the potential gradient and the Ehrlich–Schwöbel barrier and found that the 3D island morphology is significantly influenced by the incorporation of these two factors.