Abstract:
X-ray scattering is a versatile and widely used technique for probing the structural properties of materials across multiple length scales, from atomic arrangements to macromolecular architectures. It encompasses a range of methods, including Small-Angle X-ray Scattering (SAXS), Wide-Angle X-ray Scattering (WAXS), and Total Scattering (TS), each providing complementary structural information. By collecting scatterings over a broad q-range, these techniques reveal characteristic distances between structural features, extending from nanometer-scale morphology to interatomic correlations.
Among these methods, total scattering has emerged as a particularly powerful approach for investigating complex materials. This technique relies on high-(q) scattering data that are Fourier transformed into real-space pair distribution functions (PDFs), and therefore typically requires high-energy X-rays available at synchrotron facilities. Unlike conventional diffraction, total scattering simultaneously captures both Bragg and diffuse scattering, allowing the characterization of long-range crystalline order, short-range atomic correlations, local structural distortions, and structural disorder within a single experiment. This capability has made total scattering an indispensable tool for investigating crystalline, nanocrystalline, and amorphous materials.
In recent years, its applications have expanded beyond structural characterization to elucidating nanoparticle formation mechanisms, probing local ordering in amorphous materials, and monitoring structural evolution during chemical reactions. By tracking changes in atomic coordination environments and bond lengths under operando conditions, total scattering provides direct insights into the relationship between local structural transformations and material properties. This workshop will introduce the fundamental principles of total scattering through representative case studies, demonstrating how local structural analysis can uncover structure–property relationships in functional materials.
Keywords – total scattering, pair distribution function