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Calculating temperature-dependent X-ray structure factors of α-quartz with an extensible Python 3 package

The design of X-ray optics based on diffraction from crystals depends on the accurate calculation of the structure factors of their Bragg reflections over a wide range of temperatures. In general, the temperature dependence of the lattice parameters, the atomic positions and the atomic thermal vibra...

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Detalles Bibliográficos
Autores principales: Sutter, John P., Pittard, James, Filik, Jacob, Baron, Alfred Q. R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9348876/
https://www.ncbi.nlm.nih.gov/pubmed/35974725
http://dx.doi.org/10.1107/S1600576722005945