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Diffuse Scattering and Defect Structure SimulationsA cook book using the program DISCUS$
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Reinhard B. Neder and Thomas Proffen

Print publication date: 2008

Print ISBN-13: 9780199233694

Published to Oxford Scholarship Online: September 2008

DOI: 10.1093/acprof:oso/9780199233694.001.0001

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Refining disordered structures

Refining disordered structures

Chapter:
(p.175) 11 Refining disordered structures
Source:
Diffuse Scattering and Defect Structure Simulations
Author(s):

Reinhard B. Neder

Thomas Proffen

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780199233694.003.0011

This chapter deals with the subject of refining the model of a disordered material based on diffraction data. Three different methods are presented: Reverse Monte Carlo (RMC), refinement of the PDF as a function of atom-atom distance, and the refinement of a set of parameters describing a defect structure using a differential evolutionary algorithm. The latter is the most powerful yet computer-hungry approach and two very detailed examples are given. The second example shows how to refine the powder diffraction pattern of a disordered nanoparticle. The refinement is based on a surprisingly small set of parameters needed to create these particles such as lattice parameters, particle diameter, and the stacking fault probability.

Keywords:   Reverse Monte Carlo, RMC, refinement, differential evolutionary algorithm, nanoparticles

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