Statistical Inference of Distribution of Crystal Size by X‐Ray Powder Diffraction

Po‐Yi ‐Y Chen, Chung‐Yuan ‐Y Mou

研究成果: 雜誌貢獻文章同行評審

摘要

We describe a method to calculate the distribution of sizes of fine crystals from pure powder‐diffraction profile using a method of maximum entropy (MAXENT). We apply a Monte‐Carlo technique of simulated annealing to seek a global minimum of the error surface in fitting this diffraction profile. We consider pure diffraction profile (instrument de‐convoluted) of a powder specimen without lattice imperfection to a significant extent. Under these circumstances, the distribution of the pure diffraction profile can be attributed to the distribution of crystallite size. We applied this method to three cases of crystal sizes having a highly inhomogeneous distribution with certain noise‐tolerance. The results agree well with synthetic data of diffraction.

原文英語
頁(從 - 到)65-73
頁數9
期刊Journal of the Chinese Chemical Society
41
發行號1
DOIs
出版狀態已發佈 - 2月 1994
對外發佈

ASJC Scopus subject areas

  • 化學 (全部)

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