You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
{{ message }}
Repository navigation
Implementation of Q_broad instrumental parameter #29
The current implementation of r-dependent peak broadening in the PDF due to Q-space resolution may contain a bug, if the literature is considered correct. This pertains to the Q_broad term.
Specifically, the peak width due to the ij atom pair is currently implemented as
where sigma' is the peak width due to the Debye-Waller terms, and the deltas are the standard correlated motion terms.
This is problematic, as including Q_broad inside the root dictates that it multiplies the intrinsic FWHM.
According to this reference (last line of p 342-343), the Q_broad should modify the intrinsic FWHM in an additive manner.
Specifically, the above reference proposes the following:
In practice, the current implementation mixes instrumental and thermal sources of PDF peak broadening. This will yield different values of Q_broad for different temperatures when fitting PDF data from a standard material temperature series. The values can vary by a factor of 2 or 3. This is an issue, as the instrument resolution should not be temperature dependent.
I would propose modifying the code to define the "JeongPeakWidth" as follows:
This would preserve backwards compatibility for those already using the multiplicative term, and would facilitate the use of a proper additive term as proposed in the above reference.
Activity