The structural configurations of atoms constituting materials are one of the fundamental factors in the study of the physical properties of materials. Presented in this paper is a mathematical and computational methodology based on Euclidean Voronoi diagrams to efficiently classify a given atomic structure of an Al-Co composite material into groups of atoms with BCC, FCC, and HCP crystal structures. In this paper, the presented mathematical theory has been applied to analyze a multi-layer atomic structure with a geometric perspective so that the best conditions for thin film growth can be found.

Keywords: Crystal Structure, Voronoi Diagram, Geometric Algorithm, Composite Material