Exploring microstructures of metal-doped oxides via simulated Raman spectrum

Solid solution of metal-doped oxide has been widely used in material industry and catalysis process. Its performance is highly correlated with the distribution of doped ions. Due to the complex distribution of doped ions in solid solution and its variation with temperatures, to obtain the microstructures of metal-doped ions in solid solution remains a substantial challenge. Taken Ce_1-xZr_xO₂ as a model, the global structure searching, structures proportion with temperature determined by Boltzmann distribution, and the weighted simulation Raman spectra were integrated to explore the microstructures of metal-doped solid solution oxides. It was further verified by application into rutile and anatase TiO₂ mixture, indicating that the present method is feasible to deduce the microstructure of metal composite oxides. We anticipate that it provides a powerful solution to explore microstructures of solid solution and complex metal oxides.