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Please use this identifier to cite or link to this item: http://ntour.ntou.edu.tw:8080/ir/handle/987654321/27723

Title: XRAYSCAN: an indexing program considering dense spurious peaks in an optimization method
Authors: Jih Shang Hwang;Cheng Tien
Contributors: NTOU:Institute of Optoelectronic Sciences
國立臺灣海洋大學:光電科學研究所
Date: 1996-02
Issue Date: 2011-10-21T02:33:11Z
Publisher: Chinese Journal of Physics
Abstract: Abstract:An indexing algorithm has been developed with an optimization method which takes spurious peaks into account. With the suggested indexing function, a Pascalwritten program, XRAYSCAN, is able simultaneously to index and refine the powder diffraction data containing many spurious peaks. XRAYSCAN finds all possible solutions for the lattice parameters by the Monte Carlo, or random searching method, and refines the raw solutions by Powell’s method for accurate lattice parameters. At the present time, XRAYSCAN is capable of analyzing materials with either cubic, tetragonal, hexagonal, tetragonal, or orthorhombic structures on an IBM PC. A tetragonal Mns04 example with four spurious peaks is used to demonstrate the accuracy and capability of the program to identify spurious peaks. In spite of two unidentified spurious peaks, the accuracy of the XRAYSCAN solution is only slightly affected (< 10m3 %) after arbitrarily adding 13 spurious peaks to the peak Mns04 pattern. PACS. 61.1O.My - Crystal structure solution and refinement technique
Relation: 34(1), pp. 47-57
URI: http://ntour.ntou.edu.tw/handle/987654321/27723
Appears in Collections:[光電科學研究所] 期刊論文

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