Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach

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Marco E. Ciriotti
Messaggi: 31675
Iscritto il: ven 25 giu, 2004 11:31
Località: via San Pietro, 55 I-10073 Devesi/Cirié TO - Italy
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Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach

Messaggio da Marco E. Ciriotti » sab 14 mag, 2022 9:15

Referenza:
▪ Schmidt, E.M., Bulled, J.M., Goodwin, A.L. (2022): Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach. JUCR, 9, 21-30.

Abstract:
The diffraction patterns of crystalline materials with strongly correlated disorder are characterized by the presence of structured diffuse scattering. Conventional analysis approaches generally seek to interpret this scattering either atomistically or in terms of pairwise (Warren–Cowley) correlation parameters. Here it is demonstrated how a mean-field methodology allows efficient fitting of diffuse scattering directly in terms of a microscopic interaction model. In this way the approach gives as its output the underlying physics responsible for correlated disorder. Moreover, the use of a very small number of parameters during fitting renders the approach surprisingly robust to data incompleteness, a particular advantage when seeking to interpret single-crystal diffuse scattering measured in complex sample environments. As the basis of this proof-of-concept study, a toy model is used based on strongly correlated disorder in diammine mercury(II) halides.
Marco E. Ciriotti

«Things are interesting only in so far as they relate themselves to other things»

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