Application of matrix decomposition algorithms for singular matrices to the Pawley method in Z-Rietveld

R. Oishi-Tomiyasu, M. Yonemura, T. Morishima

研究成果: Contribution to journalArticle査読

130 被引用数 (Scopus)

抄録

Z-Rietveld is a program suite for Rietveld analysis and the Pawley method; it was developed for analyses of powder diffraction data in the Materials and Life Science Facility of the Japan Proton Accelerator Research Complex. Improvements have been made to the nonlinear least-squares algorithms of Z-Rietveld so that it can deal with singular matrices and intensity non-negativity constraints. Owing to these improvements, Z-Rietveld successfully executes the Pawley method without requiring any constraints on the integrated intensities, even in the case of severely or exactly overlapping peaks. In this paper, details of these improvements are presented and their advantages discussed. A new approach to estimate the number of independent reflections contained in a powder pattern is introduced, and the concept of good reflections proposed by Sivia [J. Appl. Cryst. (2000), 33, 1295-1301] is shown to be explained by the presence of intensity non-negativity constraints, not the intensity linear constraints.

本文言語英語
ページ(範囲)299-308
ページ数10
ジャーナルJournal of Applied Crystallography
45
2
DOI
出版ステータス出版済み - 2 9 2012
外部発表はい

All Science Journal Classification (ASJC) codes

  • 生化学、遺伝学、分子生物学(全般)

フィンガープリント

「Application of matrix decomposition algorithms for singular matrices to the Pawley method in Z-Rietveld」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル