ePDF tools, a processing and analysis package of the atomic pair distribution function for electron diffraction

• Published in: Computer physics communications 2019-05, Vol.238, p.295-301
• Main Authors: Shi, Honglong, Luo, Minting, Wang, Wenzhong
• Format: Article
• Language: English
• Subjects: Atomic pair distribution function; Electron diffraction; ePDF tools; PDF; SAED
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/j.cpc.2018.11.019

We present a new processing & analysis package of the atomic pair distribution function (PDF) for the electron diffraction (ED) pattern based on the total scattering theory which has been broadly used in the X-ray or neutron diffraction to reveal the local atomic structures, but PDF analysis based on the electron diffraction is still rarely used for the lack of an efficient PDF tool. The program was written as a package of DigitalMicrograph, a very popular software to record and analyze the data of transmission electron microscopes (TEM) in the most of TEM laboratories. The azimuthal rotation-average projection algorithm was implemented to enhance the signal-noise ratio of the intensity profile. In order to obtain the reduced structure function, the cubic spline fitting method was utilized to subtract the background scattering. The real-time displayed PDF makes data normalization easier and more accurate, and results of coordination numbers and averaged bond angles can be extracted from calibrated PDFs in real time. Program Title: ePDF tools Program Files doi:http://dx.doi.org/10.17632/ff94wp42wd.1 Licensing provisions: GPLv3 Programming language: DigitalMicrograph scripting language Nature of problem: The total scattering technique has been widely used in X-ray or neutron diffraction, but for the electron diffraction it still lacks an efficient analysis tool for the atomic pair distribution function. Solution method: Intensity profile is obtained by azimuthal rotation-average projection of 2D SAED pattern, the background scattering is subtracted by the cubic spline method, data normalization is real-time performed based on the total scattering theory, the atomic pair distribution functions obtained by Fourier transform will be used to quantitative analysis.