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Debye equation versus Whole Powder Pattern Modelling: Real versus reciprocal space modelling of nanomaterials |
Kenneth R. Beyerlein 1,2, Antonio Cervellino 3, Matteo Leoni 1, Paolo Scardi 1 |
1. Department of Material Engineering and Industrial Tecnology, University of Trento (DIMTI), v. Mesiano 77, Trento 38100, Italy |
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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Presentation: Oral at 11th European Powder Diffraction Conference, Microsymposium 4, by Kenneth R. BeyerleinSee On-line Journal of 11th European Powder Diffraction Conference Submitted: 2008-04-29 18:23 Revised: 2009-06-07 00:48 |