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Debye equation versus Whole Powder Pattern Modelling: Real versus reciprocal space modelling of nanomaterials

Kenneth R. Beyerlein 1,2Antonio Cervellino 3Matteo Leoni 1Paolo Scardi 1

1. Department of Material Engineering and Industrial Tecnology, University of Trento (DIMTI), v. Mesiano 77, Trento 38100, Italy
2. Georgia Institute of Technology (GIT), 777 Atlantic Dr., Atlanta, GA 30332-0250, United States
3. Swiss Light Source, Paul Scherrer Institute, Villigen PSI 5232, Switzerland

Abstract

Real space methods like the Debye equation are increasingly being employed as an alternative to traditional line profile analysis (LPA) techniques for the study of size and strain effects in nanomaterials. Size and time scaling are the current main limits to an extensive use of Debye-based modelling, as all atomic coordinates need to be processed at each minimisation step to generate the diffraction pattern for a powder of small clusters. This limitation does not affect the alternative, reciprocal-space Whole Powder Pattern Method that, on the contrary, lacks of physical validation when applied to the study of small atomic clusters. A proper comparison between the two methods, however, has not been investigated so far. A comparison is therefore proposed here to highlight limits and potential of each method.

 

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Related papers

Presentation: Oral at 11th European Powder Diffraction Conference, Microsymposium 4, by Kenneth R. Beyerlein
See On-line Journal of 11th European Powder Diffraction Conference

Submitted: 2008-04-29 18:23
Revised:   2009-06-07 00:48