Visualization of Crystalline Phase in Glass by Atom-Decomposed XRD Simulation

Recently, the development of functional glasses with the phase separation has been extensively researched, and the phase separation process is required to be clarified. However, for glasses without periodic structures, the diffraction patterns generally show broad peaks, and it is difficult to analyze the local structures only by XRD experiments.<br/>In this study, we have developed a tool to analyze local structures by atom-by-atom decomposition of the XRD patterns for atomic configurations obtained by molecular dynamics simulations. We can visualize local structures that contribute significantly to a XRD peak of interest using atom-decomposed XRD patterns. Furthermore, we can analyze the effects of local structures such as coordination number on XRD patterns.