An alternative model to simulate the effects of Au vacancies in AuCu3 alloys on the X-ray diffraction patterns

Abstract

X-ray Diffraction (XRD) has been a common analysis technique for identifying the crystallinity of a sample. The XRD patterns are affected when inconsistencies in the crystal, such as vacancies, appear. For this paper we chose, to investigate AuCu₃ because of its simple crystal structure, and it has also been thoroughly investigated. By modeling vacancies in a group of unit cells in the AuCu₃ crystal, we were able to simulate the XRD pattern with vacancies and we compared it to the ideal XRD pattern. From the comparison between the two patterns, we were able to conclude that by adding defects in the crystal, the intensities of the smaller peaks would increase, and slight peak broadening occurs using this model.