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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.
The text was updated successfully, but these errors were encountered:
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 calledUiso
) 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/orSlice
tabs.The text was updated successfully, but these errors were encountered: