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Total Scattering Methods for Nanoparticles and Amorphous Materials


The pair distribution function method (PDF) is a powerful total scattering technique for local structure studies. PDF describes the distribution of interatomic distances in a material. The power and the difference of PDF from other crystallographic techniques, like Rietveld, is that both the Bragg and diffuse scattering are treated on an equal basis. PDF studies both the long-range atomic structure (Bragg reflections) and the local structure imperfections (diffuse component of the diffraction pattern). The data analysis does not presume any periodicity therefore the technique is very useful for examining amorphous and crystalline samples. Please check out some selected publications resulted by IMSERC users along with the list of other crystallographic services available in IMSERC.

Total scattering probes, such as PDF, can analyze subtle structural differences that can be important to properties, e.g., surface and catalysis. AgPb3SbTe5 nanoparticles appear to crystallize in the NaCl-type (PbTe) based on powder X-ray diffraction (left). Pair Distribution Function analysis (PDF) revealed a different local structure (right)


  • Modeling and atomic structure determination of nanoparticles and glasses
  • Particle size of crystalline phase
  • Total scattering techniques in combination with synchrotron and/or neutron radiation

Please visit our expanded list of application per research area for more details about this technique.

If you are interested in utilizing any of these applications for your research Start a project

Selected Publications

  • Structure of molecules in liquids
    Molecular Coordination, Structure, and Stability of Metal-Polyphosphate Complexes Resolved by Molecular Modeling and X-ray Scattering: Structural Insights on the Biological Fate of Polyphosphate
    Park, Y.; Malliakas, C. D.; Zhou, Q.; Gu, A. Z.; Aristilde, L. [10.1021/acs.est.1c04782]

  • Analysis of statically disordered atoms using total scattering
    Two-Dimensional CsAg5Te3-xSx Semiconductors: Multi-Anion Chalcogenides with Dynamic Disorder and Ultralow Thermal Conductivity
    Hodges, J. M.; Xia, Y.; Malliakas, C. D.; Alexander, G. C. B.; Chan, M. K. Y.; Kanatzidis, M. G. [10.1021/acs.chemmater.8b03306]

  • Structure determination of Metal-Organic-Frameworks using total scattering data
    Superprotonic Phase Change to a Robust Phosphonate Metal–Organic Framework
    Hassanzadeh Fard, Zohreh; Wong, Norman E.; Malliakas, Christos D.; Ramaswamy, Padmini; Taylor, Jared M.; Otsubo, Kazuya; Shimizu, George K. H. [10.1021/acs.chemmater.7b04467]