Environmental mineralogical applications of total scattering and pair distribution function analysis
F. Marc Michel, 2017. "Environmental mineralogical applications of total scattering and pair distribution function analysis", Mineralogical Crystallography, Jakub Plášil, Juraj Majzlan, Sergey Krivovichev
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Total scattering experiments using high-energy synchrotron X-rays and spallation neutrons are providing new insights into the structures of nanoscale and poorly crystalline materials of environmental and mineralogical relevance. The pair distribution function (PDF) derived from these total scattering data is a real-space depiction of the atomic arrangements over short (<3–5 Å), intermediate (up to ~20 Å), and even longer length scales. Structural information can be extracted both directly from the PDF and through modelling. PDF analysis approaches are described using selected examples of natural and synthetic nanoparticles as well as a sample that is a mixture of amorphous and crystalline structural phases. Several applications include combined analysis of the real- and reciprocal-space forms of the scattering data. Greater application of the total scattering and PDF methods to environmental minerals that are nanoscale and poorly crystallized will provide new insight to structure, including structural disorder at different length scales, and help to develop further structure-property relationships.
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At the dawn of structural crystallography, Walther Friedrich, Paul Knipping and Max von Laue carried out the first experiments and developed the theory of X-ray diffraction. From the early days, when even the simpler inorganic structures filled an entire PhD study, structural crystallography evolved at its own pace and found new partners in chemistry, physics, materials science, biology and other fields of physical sciences. Both morphological and structural crystallography, however, have remained as important instruments in the mineralogist’s toolbox until today. Efforts to enhance the existing instrumentation, to improve our understanding of the theory of diffraction, to study nanoparticulate or poorly ordered materials, and to master large, complex structures continue in all fields of physical sciences. Mineralogy can thus use the fruits of this labour and include them in its toolbox.