Journal
POWDER DIFFRACTION
Volume 28, Issue 3, Pages 184-193Publisher
CAMBRIDGE UNIV PRESS
DOI: 10.1017/S088571561300002X
Keywords
maximum-entropy method; MEM-based pattern fitting; electron-density distribution
Funding
- Grants-in-Aid for Scientific Research [24740359] Funding Source: KAKEN
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A computer program, Dysnomia, for the maximum-entropy method (MEM) has been tested for the evaluation and advancement of MEM-based pattern fitting (MPF). Dysnomia is a successor to PRIMA, which was the only program integrated with RIETAN-FP for MPF. Two types of MEM algorithms, i.e., 0th-order single-pixel approximation and a variant of the Cambridge algorithm, were implemented in Dysnomia in combination with a linear combination of the generalized F constraints and arbitrary weighting factors for them. Dysnomia excels PRIMA in computation speed, memory efficiency, and scalability owing to parallel processing and automatic switching of discrete Fourier transform and fast Fourier transform depending on sizes of grids and observed reflections. These features of Dysnomia were evaluated for MPF analyses from X-ray powder diffraction data of three different types of compounds: taurine, Cu2CO3(OH)(2) (malachite), and Sr9In(PO4)(7). Reliability indices in MPF analyses proved to have been improved by using multiple F constraints and weighting factors based on lattice-plane spacings, d, in comparison with those obtained with PRIMA. (C) 2013 International Centre for Diffraction Data
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