We present a model for simulating thin film deposition including crystallization processes, within the context of Kinetic Monte Carlo simulations . The model includes a novel crystallization algorithm which modifies the hopping energy barrier depending on geometrical configuration (Geometrical Energy Modification-Crystallization Algorithm,
GEM-CA). The problem of “induced order” caused by the application of regular lattices in these types of simulations has been avoided by including two kinds of atoms.
The new model allows obtaining both amorphous and crystalline structures, as well as mixed structures (i.e. nanocomposites), depending on the synthesis parameters. A method for the analysis of deposited structures based on its degree of order has been developed. The influence of different deposition parameters such as temperature or
composition is discussed, which reproduce the trends experimentally observed.
 D. Martínez-Martinez*, C. Herdes, L.F. Vega. Surf. Coat. Technol. (2017, in press); DOI: 10.1016/j.surfcoat.2017.11.022