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

[ali dordaee]

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]

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