Williamson-Hall fitting

Clicking on “Open hkl (Fullprof)”, the user can directly open the .hkl data file generated by the FullProf software’s refinement when it contains only one phase. If the .hkl file has more than one phase, it should be edited leaving only the desired phase. To generate the .hkl file in FullProf: Output -> Patterns Output Information -> Reflections File (hkl) -> Check 'Code, h, k, l, mult, d, …

Clicking on “Open pfwhm, xy, txt, dat or csv”, it is possible to open another file format. However, the data file must contain two columns with 2θ and FWHM. The file format pfwhm is generated by PCrystalX XRD fitting.

After opening a data file, clicking directly on “Calculate”, the user will fit the Williamson-Hall equation (βcosθ vs 4sinθ) without instrumental correction to estimate the average crystallite size and strain. In other words, the software will consider U = V = W = 0 or J = K = 0.

To consider the instrumental correction, the user can choose between “Gaussian Model” and “Lorentzian Model” and then, “Set UVW/JK - Caglioti” to input the parameters previously obtained from PCrystalX XRD fitting.

By default, PCrystalX Williamson-Hall uses Copper’s wavelength (λ = 1.54059 Å) and spherical crystallite shape (0.9). However, the user can change these values. It is possible to save all curves in a txt file.

PL Bernardo

Associate Professor

Laboratory of Physical Sciences – LCFIS

Center of Sciences and Technology – CCT

State University of Northern Rio de Janeiro – UENF

Av. Alberto Lamego, 2000 - Parque Califórnia

Campos dos Goytacazes, RJ, Brazil

pablolb@uenf.br

pcrystalx@pcrystalx.com