What is the algorithm for calculating Particle size in diffpy-CMI?

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ali dordaee

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Sep 15, 2021, 11:53:22 AMSep 15
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Dear All,
 I hope you are all safe and sound. Could you please let me know what exactly is the algorithm which Diffpy-CMI uses to calculate the particle size? I need to write about it in my thesis.

 Thanks in advance.
 Best Regards.

Simon Billinge

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Sep 15, 2021, 8:30:52 PMSep 15
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Hi Ali,

I am not sure quite what you mean by this, but I think you refer to the characteristic function that damps the PDF with increasing-r due to finite particle sizes.  The form of this depends on what shape you select (in diffpy-cmi you can do spherical particle, spheroidal, core-shell, log-normal distributions of spheres among others).  The most commonly used one is for the sphere.  I think you can find the functional form for that one in the underneath the bragg peaks book.   There are a number of other great papers that describe these characteristic functions for the other shapes.

S


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Simon Billinge
Professor, Columbia University
Physicist, Brookhaven National Laboratory
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