Profile refinement of powder diffraction patterns using the Voigt function

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Abstract
The Voigt function has been incorporated as a peak-shape description into a program for the refinement of constant-wavelength X-ray and neutron diffraction patterns. The results obtained for neutron diffraction are encouraging and indicate that the Voigt function describes the symmetrical component of the profile peak shape to high accuracy even in the presence of substantial line broadening from particle-size effects. In contrast with approximations to the Voigt function, such as the pseudo-Voigt and Pearson VII functions, the present treatment allows the angular dependences of line-broadening effects resulting from particle-size and instrumental contributions to be coded independently from each other in the Rietveld technique. The present treatment, which details improvements to the symmetrical component of the peak shape, does not offer a fully rigorous description of the peak shape as asymmetry corrections such as those given by Howard [J. Appl. Cryst. (1982), 15, 615–620] are not included.

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