Development of a Versatile Kinetic Monte Carlo Code to Simulate Physical Processes in Thin Film Nucleation and Growth

Abstract

Thin film development and nanoscale oxidation studies have been of great interest recent years. Nucleation rate theory[1‐3] has been successfully used to describe metal heteroepitaxy [4] and qualitatively explained the initial stage of oxidation behavior[5]. To further quantitative understanding of these nano‐scale processes and the morphology evolution in general gas‐metal reactions and thin film development, a powerful simulation tool is urgently needed. The Thin Film Oxidation (TFOx) model is an atomistic Kinetic Monte Carlo (KMC) model, which has been developed of this purpose. The TFOx model includes all of the relevant microscopic processes in thin film growth. It simulates various steps and phenomenon during thin film development, which includes deposition, decomposition, adatom diffusion, nucleation, adatom desorption, island growth and et.al. TFOx has a large amount of input parameters compared to other KMC models to assure the realistic and accuracy, which also makes itself a versatile tool of studying the thin film development. Some application of TFOx in simulating the Cu (100) oxidation behavior will also be discussed in this paper.