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Powder Diffraction Data Analysis with FullProf. Past, Present and Future

Juan Rodriguez-Carvajal 

Institut Laue Langevin (ILL), Avenue des martyrs, Grenoble 38042, France

Abstract

The seminal papers from Hugo Rietveld [1-2] provoked long time ago a wealth of excitement on people using powder diffraction. From those times to now the advancement on data treatment of powder data has been huge. Presently the number of computing tools able to treat powder diffraction data to different levels of complexity is enormous. Among them, the FullProf Suite is one of the most largely used in the solid state physics and chemistry community.
I started to use the Rietveld method in 1980 and the programs I used for my training were the DBW program (sent to me by Ray Young after the publication of his paper [3]) for X-ray diffraction and the program from Alan Hewat at ILL (translation and enhancement of the original Algol program written by Hugo Rietveld) for neutron diffraction. At that moment in Spain nobody believed in the Rietveld method. However, I needed it for pursuing my PhD work on perovskites at the University of Barcelona and I learn plenty of things for working in condensed matter physics and chemistry. My original training was completely different: theoretical physics, group theory, general relativity but not solid state theory! I had to enter into the details of the Rietveld method in order to understand what I was doing and to correct bugs and improve the original programs. This was done progressively during the eighties in Barcelona and Grenoble. I moved to the ILL in 1988 after implementing the STRAP system for data treatment of neutron diffraction patterns as a function of temperature [4]. I started then to implement the analysis of incommensurate magnetic structures and new ideas, as the nowadays called the Le Bail method [5], in my strongly modified personal version of the DBW program. All this computing development was done because I needed it for my personal scientific work. A summary of the methods I implemented up to 1992 was published in 1993 [6].
In this talk I will present the genesis and evolution of the FullProf Suite and I will describe in some detail the features of the present programs as well as the current developments and future improvements.

1.Line Profiles of Neutron Powder-diffraction Peaks for Structure Refinement. H.M. Rietveld (1967), Acta Cryst. 22,151-152
2. A Profile Refinement Method for Nuclear and Magnetic Structures. H.M. Rietveld (1969), J. Appl. Cryst. 2, 65-71
3.New Computer Program for Rietveld Analysis of X-Ray Powder Diffraction Patterns. D. B. Wiles and R. A. Young (1981), J. Appl. Cryst. 14, 149-151.
4. STRAP: A System for Time-Resolved Data Analysis (Powder Diffraction Data). A Simple Tutorial by J. Rodríguez, M. Anne and J. Pannetier, ILL Internal Report 87RO14T, pp 1-87, December 1987.
5. Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction. A. Le Bail, H. Duroy and J.L. Fourquet (1988), Mater. Res. Bull. 23, 447-452
6. Recent Advances in Magnetic Structure Determination by Neutron Powder Diffraction. J. Rodríguez-Carvajal (1993), Physica B, 192, 55-69

 

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Related papers

Presentation: Invited oral at 11th European Powder Diffraction Conference, Plenary session, by Juan Rodriguez-Carvajal
See On-line Journal of 11th European Powder Diffraction Conference

Submitted: 2008-08-20 17:27
Revised:   2009-06-07 00:48