Abstract
The programPDFFITis designed for the full profile structural refinement of the atomic pair distribution function (PDF). In contrast to conventional structure refinement based on Bragg intensities, the PDF probes thelocalstructure of the studied material. The program presented here allows the refinement of atomic positions, anisotropic thermal parameters and site occupancies as well as lattice parameters and experimental factors. By selecting individual atom types one can calculate partial and differential PDFs in addition to the total PDF. Furthermore one can refine multiple data sets and/or multiple structural phases. The program is controlled by a command language which includes a Fortran style interpreter supporting loops and conditional statements. This command language is also used to define the relation between refinement parameters and structural or experimental information, allowing virtually any constraint to be implemented in the model.PDFFITis written in Fortran-77, and the source code and documentation are availableviathe World Wide Web.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
