Complex Crystal material simulation

Dear Experts,
I am a beginner in FLUKA. When I reading the COMPOUND in the Manuals, there are some questions bothering me:
1.If I want to build a new crystal with some elements, does FLUKA have ability to take chemical bond included by crystal into account when I define and calculate it?
2.If the new crystal has very few defects or foreign ions, how to define these features?
Looking forward to your reply sincerely
Thank you!

Dear @m202110790,

Thanks for the questions.

First of all, check these lectures related to montecarlo simulations and how to define materials in FLUKA.

Now, regarding your questions.
It seems that the tool that you are looking for may not be FLUKA (or montecarlo simulations in general). If you need crystals with impurities, this is something that you cannot achieve, considering that, as you can see in pages 31 (MC simulations lecture):

“Materials are static, homogeneous, and isotropic”

and 3 (Material lecture):

“FLUKA assumes that radiation propagates through homogeneous media”

For your purposes, I would say that you should look for other tools, like Molecular dynamics, and/or density funcional theory

Have a nice weekend,


1 Like

Dear @m202110790,
Fluka is able to transport particles in a crystal, have a look at the manual here and here. Nevertheless, I believe that in your case @adonadon is probably right and you would have to look for another tool.


All right. Thanks for your replies!