Materials Science Forum, Vol.378-3, 262-267, 2001
Automated estimations of asymmetric linewidth parameters for high-resolution X-ray & neutron powder diffraction data
This paper describes two distinct straightforward procedures to estimate from the diffractograms alone the two parameters involved in the van Laar-Yelon description of asymmetric Bragg peaks in neutron powder patterns and in its subsequent extension to high-resolution synchrotron x-ray powder patterns by Finger, Cox and Jephcoat. Our preferred suggested procedure only requires already existing and web-available free software together with a suitable strategy described hereafter. Our second procedure., based on a Bayesian analysis, is more elegant and deeper, but it is also more computing intensive than the first for a similar yield. The effectiveness of our two approaches is demonstrated using extreme simulated as well as real neutron and synchrotron x-ray powder datasets pertaining to zeolites.