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PDF analysis using X-ray total scattering —Theory and application examples

Winter 2020, Volume 36, No. 1
Masatsugu Yoshimoto and Yuji Shiramata

In recent years, pair distribution function (PDF) analysis has been used to characterize material structure in a wide research field. H. Kim reported the reduction mechanism in the reversible hydrogen storage capacity of V1-xTix alloys. B. Li et al., reported the mechanisms of the thermoelectric effect and the phase transition to superionic conductor of AgCrSe, which is known to be a thermoelectric material at high temperature, by X-ray and neutron total scattering, and inelastic neutron scattering. K. Ohara et al. reported on the process of crystallization of Li₇P₃S₁₁, the most important material for all-solid-state Li ion batteries, carried out by a time-resolved PDF measurement at a synchrotron source. This measurement technique can be applied to investigate structural changes in real time.

In 1927, the basic theory of PDF analysis was first reported by Zernike–Prins. They reported that the structure factor observed from an X-ray scattering profile directly corresponds to the PDF. PDF analysis mainly provides local structural information, such as coordination number and average interatomic distances. PDF analysis can be applied to any sample conditions (i.e., crystalline solid, amorphous solid and fluid); however, this analysis has been mainly used for structural analysis of amorphous solids and liquid. Recently, PDF analysis has also been used to characterize the local structure of crystalline materials.


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