Jump to ContentJump to Main Navigation
Diffuse Scattering and Defect Structure SimulationsA cook book using the program DISCUS$
Users without a subscription are not able to see the full content.

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

Show Summary Details
Page of

PRINTED FROM OXFORD SCHOLARSHIP ONLINE (www.oxfordscholarship.com). (c) Copyright Oxford University Press, 2019. All Rights Reserved. An individual user may print out a PDF of a single chapter of a monograph in OSO for personal use. date: 20 November 2019

Refining disordered structures

Refining disordered structures

(p.175) 11 Refining disordered structures
Diffuse Scattering and Defect Structure Simulations

Reinhard B. Neder

Thomas Proffen

Oxford University Press

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

Oxford Scholarship Online requires a subscription or purchase to access the full text of books within the service. Public users can however freely search the site and view the abstracts and keywords for each book and chapter.

Please, subscribe or login to access full text content.

If you think you should have access to this title, please contact your librarian.

To troubleshoot, please check our FAQs , and if you can't find the answer there, please contact us .