Determination of crystallite size and lattice distortions through X-ray diffraction line profile analysis

TLDR: In this paper, a detailed analysis of line profiles in terms of Fourier coefficients is presented, and the subsequent steps of measurement, data correction and evaluation are elucidated; alternatives are indicated; and it is expected that line profile analysis will become an automated routine-like analytical method soon, since the tools are available: non-expensive computers, error calculations and commercially available software.

Abstract: Methods for the determination of crystallite size and lattice strain from X-ray diffraction line broadening are discussed. The subsequent steps of measurement, data correction and evaluation are elucidated; alternatives are indicated. Emphasis is laid on the rigorous analysis of line profiles in terms of Fourier coefficients. For the analysis in terms of integral breadth and full width at half maximum a powerful method exists which adopts a Voigt function for describing the shape of the profiles. Size broadening, strain broadening and single-line methods are commented. A practical example is given of the influence of a non-ideal standard line profile and of different background estimates when a Fourier deconvolution and a Warren-Averbach size-strain analysis are performed. It is expected that line profile analysis will become an automated routine-like analytical method soon, since the tools are available: non-expensive computers, error calculations and commercially available software.