Methods of crystallography: powder X-ray diffraction
Angela Altomare, Corrado Cuocci, G. Diego Gatta, Anna Moliterni, Rosanna Rizzi, 2017. "Methods of crystallography: powder X-ray diffraction", Mineralogical Crystallography, Jakub Plášil, Juraj Majzlan, Sergey Krivovichev
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In the last twenty-five years, relevant theoretical, methodological and experimental advances have been made in the development and application of the X-ray powder diffraction (XRPD) method. In particular, attention has been devoted to the interpretation of XRPD data. The XRPD approach is used currently in mineralogical as well as in many other scientific fields (solid-state chemistry, pharmacology, materials science, etc.) to address a wide range of scientific purposes: qualitative analysis for the identification of the crystalline phases constituting a powder sample; quantitative analysis for estimating the weight fraction of each phase in a mixture; structure solution; microstructural analysis for the inspection of crystalline domain size effects and lattice defects; investigation of highly complex materials: compounds with incommensurate structures, nanoparticles, amorphous materials; studies at non-ambient conditions, in situ, time-resolved and in operando for the description of thermal or compressional behaviour, phase stability and structural evolution.
The aim of this chapter is to provide an overview of some basic principles and significant aspects of the XRPD method and examples of its applications to mineralogical problems.
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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.