Adaptation of the Monte-Carlo method for modeling layer-by-layer growth of clusters and nanoalloys

In this paper, we study the layer-by-layer growth process of a bimetallic nanoparticle Au-Ag having face-centered cubic and decahedron structure. The Monte Carlo method was chosen to implement this problem combined with an approach from molecular dynamics. The Monte Carlo method allows solving of problems with periodic boundary conditions. Computer implementations of the method have been developed in two different software products Metropolis (Tver State University) and Tsuyoyama (Institute of Information and Communication Technologies). Interaction between atoms is calculated using multi-body tight-binding model. It is established that the order of addition of atoms  (simultaneous or layered) affects the chemical ordering in the studied gold-silver equiatomic nanoalloys. In addition, the difference between the values of specific energy corresponding to Metropolis and Tsuyoyama software  becomes quite small, supporting the inference that the numerical procedure for the layer-by-layer growth is adequate.