Premium
Simultaneous peak‐shift correction in the least‐squares determination of unit‐cell parameters of a sample with standard reference material
Author(s) -
Toraya H.,
Kitamura M.
Publication year - 1990
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889890001996
Subject(s) - calibration , reflection (computer programming) , fortran , sample (material) , least squares function approximation , systematic error , powder diffractometer , diffractometer , standard error , reference data , calibration curve , optics , analytical chemistry (journal) , mathematics , statistics , chemistry , computer science , physics , diffraction , data mining , chromatography , scanning electron microscope , estimator , detection limit , programming language , operating system
A straightforward method for the systematic peak‐shift correction using the standard reference material is proposed for the least‐squares determination of unit‐cell parameters. It requires no pre‐determined angle‐calibration curve, and the peak‐shift correction can be applied simultaneously during the least squares. The procedure, programmed with Fortran 77 statements, has been tested with powder diffractometer data of an α ‐SiO 2 + Si mixture. Advantages of the procedure are: (i) all reflection data from both sample and standard reference material contribute to determining the angle‐dependent calibration curve, and (ii) one reflection from the standard reference material suffices for the correction of systematic errors.