Abstract
Tchoń & Makal [IUCrJ (2021), 8, 1006-1017] use numerical simulations to explore the dependence of data completeness on crystal orientation, X-ray energy and diamond anvil cell geometry for high-pressure diffraction experiments. Their completeness heat maps for different Laue classes can be used to guide optimization of high-pressure single-crystal diffraction experiments.
Highlights
Besides these practical aspects, the results of the numerical simulations demonstrate – somewhat surprisingly – that the energy range chosen is only of secondary importance for the completeness of the dataset
Tchon & Makal (2021) in this issue of IUCrJ, close this gap with a comprehensive and thorough study that systematically assesses the relative contributions of sample orientation, X-ray energy and Diamond anvil cells (DACs) opening angle to the completeness of the diffraction data as a function of Laue class
The results are visualized for a series of important Laue classes and in-house experimental conditions in the form of heat maps projected on a unit sphere
Summary
The results of the numerical simulations demonstrate – somewhat surprisingly – that the energy range chosen is only of secondary importance for the completeness of the dataset. One important aspect that crucially affects data completeness and is complementary to hardware development, and which was already mentioned in Merrill & Bassett (1974), is the orientation of the sample crystal relative to the DAC geometry.
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