Neutron Total Scattering and Pair Distribution Function Analysis for Local Structure Determination of Inorganic Materials

This chapter provides a comprehensive overview of neutron total scattering analysis for determining the local atomic structure of functional materials. It emphasises that understanding local distortions, correlations, and short-range ordering is crucial for explaining the properties of many materials. Practical applications of neutron total scattering for the local structure studies of various types of functional material systems are presented. The chapter takes a bottom-up view of the neutron total scattering technique, covering the practical aspects of data measurement, processing and analysis methodologies. Regarding the data processing, not only the theoretical basis is presented, but also the framework of practical implementation is discussed in detail. The analysis techniques range from model-free interpretations to unit-cell based approaches (Rietveld-like methods) and supercell-based methods, prominently featuring the Reverse Monte Carlo algorithm for structural refinement against experimental data. Finally, the chapter discusses recent advancements, challenges, and future perspectives for neutron total scattering data processing and analysis, highlighting the growing importance of integrating machine learning and artificial intelligence techniques for initial structure generation and advanced modelling, such as those leveraging MatterGen and CDVAE architectures for materials design.