An Implementation of Wang Tilings for the Representation of Metallic Glasses in Molecular Dynamics

Abstract

This thesis presents an implementation of a mathematical model, Wang tilings, for the representation of metallic glasses in Molecular Dynamics. The purpose is to assess whether a Wang tiling specimen can be considered a representation of a metallic glass. The implementation of Wang tilings for the representation of amorphous structures can potentially increase system sizes and enable the study of small tile sets that achieve the same results. A technique for creating a Wang tiling specimen and a true specimen is developed. These specimens are then submitted to uniaxial tension deformation and analyzed macroscopic and microscopically. The analysis consisted of stress-strain curves, atomic bond deficiency defect concentrations and a shear banding analysis. The technique for the creation of a Wang tiling specimen was accurately developed, however, the tiled system is not a surrogate of the true specimen. This research is a first approach for implementing Wang tilings in Molecular Dynamics.