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|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|
|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 Powells 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|
|Appears in Collections:||[光電科學研究所] 期刊論文|
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