Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Feature Request: Add option to input Debye-Waller factor in GDOS #1027

Open
mducle opened this issue Oct 29, 2024 · 0 comments
Open

Feature Request: Add option to input Debye-Waller factor in GDOS #1027

mducle opened this issue Oct 29, 2024 · 0 comments

Comments

@mducle
Copy link
Member

mducle commented Oct 29, 2024

Summary

To compute the general neutron weight vibration density of states, GDOS, MSlice uses the standard incoherent approximation (last equation in the bullet point list here) but omits the Debye-Waller (DW) factor due to thermal motions of the atoms - it does require the temperature in order to account for the thermal population but neglects thermal displacements.

One common approximation is to use a scalar mean-square displacement parameter - this is used in the ComputeIncoherentDOS algorithm in Mantid (docs here - this also includes the equation for the DW-factor with code here). This parameter (also called Uiso) can be obtained from diffraction data using Rietveld refinement.

MSlice should have a way for users to input this parameter when outputting GDOS type intensity.

Currently, when users select GDOS, a pop-up appears asking for them to input a temperature or the log name of the temperature variable. The DW-factor could also be included with this pop-up.

Alternatively, there could be an additional text edit box in the main Cut and/or Slice tabs.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant