FOX: Modular Approach to Crystal Structure Determination from Powder Diffraction

V. Favre-Nicolin; R. Černý

doi:10.4028/www.scientific.net/MSF.443-444.35

Paper Titles

Fundamental Developments in Direct-Space Techniques for Structure Solution from Powder Diffraction Data
p.11

Completion of Crystal Structure with Polyhedral Coordination: A New Procedure
p.23

Calibration of Diffractometers: A Test Method to Monitor the Performance of Instruments
p.27

Standardisation of X-Ray Powder Diffraction Methods
p.31

FOX: Modular Approach to Crystal Structure Determination from Powder Diffraction
p.35

X-Ray Powder Diffraction Study of Atomic Structure of Nanocrystalline SiC and Diamond Materials
p.39

Quantitative Phase Analysis Using the Rietveld Method - Estimates of Possible Problems Based on Two Interlaboratory Comparisons
p.45

Planar Disorder Analysis from Powder Diffraction Pattern
p.51

New Method for Estimation of the Magnesium Fraction in Magnesian Calcite
p.55

HomeMaterials Science ForumMaterials Science Forum Vols. 443-444FOX: Modular Approach to Crystal Structure...

FOX: Modular Approach to Crystal Structure Determination from Powder Diffraction

Abstract:

Program FOX for ab initio crystal structure determination from powder diffraction uses global optimization algorithms to find the correct structure by making trials in the direct space. It is a modular program, capable of using several criteria for evaluating each trial configuration, e.g. combining neutron and X-ray diffraction patterns. The program describes the structural building blocks (polyhedrons, molecules etc.) with their internal coordinates (Z-matrices), thus allowing natural constraints on interatomic distances and angles. Identical atoms shared between neighboring building blocks, and special positions are handled with an automatic, adaptive method (Dynamical Occupancy Correction). Several algorithms (Simulated Annealing, Parallel Tempering) are currently available. The program is based on an object-oriented crystallographic library ObjCryst++(programming language c++). The program and the library are available for Linux and Windows on http://objcryst.sourceforge.net. Inorganic and organic structures with the complexity up to 26 independents atoms are routinely solved from laboratory X-ray, synchrotron or neutron data.

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Periodical:

Materials Science Forum (Volumes 443-444)

Pages:

35-38

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.443-444.35

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Online since:

January 2004

Authors:

V. Favre-Nicolin, R. Černý

Keywords:

Crystal Structure Solution, Global Optimization, Powder Diffraction, Simulated Annealing (SA)

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