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PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals
Open accessAbstract
PDFfit2 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.
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Cited by
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Fina, F., Callear, S. K., Carins, G. M., & Irvine, J. T. S. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b00411 · Cited by 940
Kraft, M. A., Culver, S. P., Calderon, M., Böcher, F., Krauskopf, T., Senyshyn, A., Dietrich, C., Zevalkink, A., Janek, J., & Zeier, W. G. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b06327 · Cited by 760
Nanoparticle decoration with surfactants: Molecular interactions, assembly, and applications
Heinz, H., Pramanik, C., Heinz, O., Ding, Y., Mishra, R. K., Marchon, D., Flatt, R. J., Estrela-Lopis, I., Llop, J., Moya, S., et al. (2017) · Surface Science Reports · doi:10.1016/j.surfrep.2017.02.001 · Cited by 608
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Denault, K. A., Brgoch, J., Gaultois, M. W., Mikhailovsky, A., Petry, R., Winkler, H., DenBaars, S. P., & Seshadri, R. (2014) · Chemistry of Materials · doi:10.1021/cm500116u · Cited by 382
Metadata
- Authors
- Farrow, C. L., Juhas, P., Liu, J. W., Bryndin, D., Božin, E. S., Bloch, J., Proffen, T., & Billinge, S. J. L.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 2007-07-04
- Volume
- 19
- Issue
- 33
- Pages
- 335219
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2143363730
- Cited by
- 1,886
- References
- 0
- FWCI
- 16.09
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Farrow, C. L., Juhas, P., Liu, J. W., Bryndin, D., Božin, E. S., Bloch, J., Proffen, T., & Billinge, S. J. L. (2007). PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals. Journal of Physics: Condensed Matter. https://doi.org/10.1088/0953-8984/19/33/335219
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