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Atomic-scale structural analysis by total scattering profiles

Winter 2023 Volume 39, No. 1
15-23
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Masatsugu Yoshimoto*

In the past, total scattering data was used to obtain the pair distribution function (PDF) G(r). However, it has become clear that it is also possible to calculate characteristic values related to the physical properties of materials from the total scattering data. In this paper, we introduce two applications using total scattering data. The first evaluates the atomic density of materials using total scattering data. The atomic density of SiO₂ glass obtained by applying the proposed method is consistent within 5% of the literature value. The other is a new application of the Reverse Monte- Carlo (RMC) method for non-crystalline materials. It does not require any additional parameters to calculate diffraction peaks. The proposed method is used to identify specific features of the MnO₆ octahedra of the spinel lithium manganese oxide (LiMn₂O₄) corresponding to each Mn valence.

 

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