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An implementation of the Fundamental Parameters Approach for analysis of X-ray powder diffraction line profiles

Published

Author(s)

Marcus H. Mendenhall, Katharine Mullen, James P. Cline

Abstract

This work presents an open implementation of the Fundamental Parameters Approach (FPA) models for analysis of X-ray powder diffraction line profiles. The original literature describing these models was examined and code was developed to allow for their use within a Python based least squares refinement algorithm. The NIST interest in the FPA method is specific to its ability to account for the optical aberrations of the powder diffraction experiment allowing for an accurate assessment of lattice parameter values. Lattice parameters are one of the primary certified measurands of NIST Standard Reference Materials (SRMs) for powder diffraction. Lattice parameter values obtained from analysis of data from SRMs 640e and 660c using both the NIST FPA Python code and the proprietary, commercial code Topas, that constitutes the only other actively supported, complete implementation of FPA models within a least squares data analysis environment, agreed to within 2 fm. This level of agreement demonstrates that both the NIST code and Topas constitute an accurate implementation of published FPA models.
Citation
Journal of Research (NIST JRES) -
Volume
120

Keywords

Fundamental Parameters Approach, powder diffraction, Python, Standard Reference Material, X-ray line profile.
Created October 23, 2015, Updated November 10, 2018