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Study of Rietveld refinement of a ferroelectric material
(Department of Physics, NITS, 2022) B. K, Keerthana
The main purpose of my project is to refine selected parameters to minimize the difference between an experimental pattern and a model based on the hypothesized crystal structure and instrumental parameters. It includes full-profile fitting (non-linear curve fitting), using crystallographic constraints consisting of lattice parameters and space group to constrain peak positions, crystal structure to constrain peak intensities. Goodness of fit is measured by χ2. Multiple data sets are used to get extra information about the sample. The main thing is to use constraints to handle come complex structures. P 21 21 2 is considered as our space group and ended with the least possible χ2 value I could get. The refinable parameters include scale factor, FWHM parameters, atomic positions, structural parameters, Occupancy parameters. It concludes with the perovskite structure of the sample.