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Reverse Monte Carlo and Voronoi-Delaunay simulation and structure analysis for liquid metals
Authors:A S Roik  V P Kazimirov  V E Sokolskii
Institution:(1) T. Shevchenko Kiev University, Ukraine
Abstract:This paper discusses the applicability of the integrated reverse Monte Carlo and Voronoi-Delaunay approach to local structure analysis and medium-scale structure determination of liquid metals. The advantages of this approach are shown: generation of 3D structural models using experimental diffraction data and subsequent structure determination by atomic coordinate analysis.Original Russian Text Copyright © 2004 by A. S. Roik, V. P. Kazimirov, and V. E. SokolskiiTranslated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 683–691, July–August, 2004.This revised version was published online in April 2005 with a corrected cover date.
Keywords:liquid metals  structure  structural factor  reverse Monte Carlo method  Voronoi polyhedra  Delaunay simplices
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