Nuclear Structure Factor Calculations

General Python
1

Hello - I’m trying to do a pretty simple nuclear structure factor calculation and am getting results that conflict with my own scripts so I’m a bit confused. I’m following along with this tutorial:

https://docs.mantidproject.org/v3.12.0/concepts/CrystalStructureAndReflections.html

The crystal structure I’m using is the following:

UTe2 = CrystalStructure(“4.12 6.086 13.812”,“I m m m”, “U 0 0 0.13471 1.0 0.0;
Te 0 0.25058 0.5 0.0;
Te 0.5 0 0.298 0.0”)

I’m interested in the [110] and [020] reflections. Mantid seems to report that the structure factors for these peaks are the same (1133.53 barn?), and are much larger than my own python scripts which finds 1 and 11 barn respectively. Is this because the scattering lengths assumed in the calculation give structure factors in fm^2 rather than barn?

Thanks!

2

Hi, thanks for getting in touch, I’m one of the Mantid developers. We’ll investigate and then get back to you.

James

3

Could you let us know which version you are using? Also, here’s a link to the most up-to-date version of the documentation (Crystal structure and reflections).

4

I am on version 6.7.0.

5

Would you be able to share your script? That would make it easier to determine where any differences are coming from?