C L Farrow et al 2007 J. Phys.: Condens. Matter 19 335219 doi:10.1088/0953-8984/19/33/335219
C L Farrow1, P Juhas1, J W Liu1, D Bryndin1,4, E S Božin1, J Bloch2, Th Proffen3 and S J L Billinge1
Show affiliationsPDFfit2 is a program as well as a library for real-space refinement of crystal structures. It is capable of fitting a theoretical three-dimensional (3D) structure to atomic pair distribution function data and is ideal for nanoscale investigations. The fit system accounts for lattice constants, atomic positions and anisotropic atomic displacement parameters, correlated atomic motion, and experimental factors that may affect the data. The atomic positions and thermal coefficients can be constrained to follow the symmetry requirements of an arbitrary space group. The PDFfit2 engine is written in C++ and is accessible via Python, allowing it to inter-operate with other Python programs. PDFgui is a graphical interface built on the PDFfit2 engine. PDFgui organizes fits and simplifies many data analysis tasks, such as configuring and plotting multiple fits. PDFfit2 and PDFgui are freely available via the Internet.
61.50.Ah Theory of crystal structure, crystal symmetry; calculations and modeling
65.80.+n Thermal properties of small particles, nanocrystals, nanotubes
Issue 33 (22 August 2007)
Received 29 March 2007
Published 4 July 2007
C L Farrow et al 2007 J. Phys.: Condens. Matter 19 335219
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