Skip to Main content Skip to Navigation

Exact and explicit expression of the atomic pair distribution function as obtained from X-ray total scattering experiments

Olivier Masson 1, * Philippe Thomas 1
* Corresponding author
1 SPCTS-AXE3 - Axe 3 : organisation structurale multiéchelle des matériaux
SPCTS - Science des Procédés Céramiques et de Traitements de Surface
Abstract : The atomic pair distribution function (PDF) as obtained from X-ray or neutron total scattering experiments has proved to be powerful in obtaining valuable structural information for many complex functional materials, be they amorphous or crystalline. In the case of measurements made with X-rays and for samples containing more than one kind of atom, the usefulness of the PDF is, however, somewhat hampered because of the lack of an exact and simple expression relating it to the structure of the materials. Only an approximate relationship exits, which is still in use today. This is particularly detrimental given the wide availability of X-ray sources and the increasing quality of PDFs obtained with laboratory sources. In this paper, the exact and explicit expression of the PDF as obtained from X-ray scattering is derived with respect to partial functions. This expression allows exact and efficient calculation of the PDF from any structure model without using approximate formulae.
Document type :
Journal articles
Complete list of metadatas

Cited literature [9 references]  Display  Hide  Download

https://hal.archives-ouvertes.fr/hal-00809022
Contributor : Martine Segear <>
Submitted on : Thursday, November 30, 2017 - 9:36:08 AM
Last modification on : Thursday, March 12, 2020 - 10:26:15 AM

File

Masson_et_al-2013-Journal_of_A...
Publisher files allowed on an open archive

Identifiers

Collections

Citation

Olivier Masson, Philippe Thomas. Exact and explicit expression of the atomic pair distribution function as obtained from X-ray total scattering experiments. Journal of Applied Crystallography, International Union of Crystallography, 2013, 46 (2), pp.461-465. ⟨10.1107/S0021889812051357⟩. ⟨hal-00809022⟩

Share

Metrics

Record views

362

Files downloads

471