hexrd.wppf.amorphous module

class hexrd.wppf.amorphous.Amorphous(tth_list, model_type='split_gaussian', model_data=None, scale=None, shift=None, smoothing=0, center=None, fwhm=None)

Bases: object

>> @AUTHOR: Saransh Singh,

Lawrence Livermore National Lab, saransh1@llnl.gov

>> @DATE: 06/09/2025 SS 1.0 original >> @DETAILS: amorphous class can be used to include a

broad, diffuse signal in the Rietveld refinement. The primary purpose is to extract an approximate solid/liquid phase fraction. This is best used for solid and liquid coming from materials with the same chemistry. The technique is most similar to degree of crystallinity (DOC) as documented in Dinnebier and Kern, “Quantification of amorphous phases - theory”, PPXRD-13 workshop, Quantitative phase analysis by XRPD (2015)

Attributes

model_typestr

allowed model types are “split_pv” for split pseudo-voight “split_gaussian” for split gaussian and “experimental” for an experimentally measured lineoiut of the amorphous phase

model_data: numpy.ndarray

if the “experimental model type is used, then model_data is a numpy array containing the 2theta-intensity of the measured amorphous signal. the signal in model_data will be shifted and scaled to get the best fit with the observed data.”

scale: if model is “experimental”, then this quantifies the

scale factor. otherwise, not present

shift: if model is “experimental”, then this quantifies the

shift in 2theta. otherwise, not present

smoothing: if model is “experimental”, then this specifies how

much (if any) gaussian smoothing to apply to the lineout

property amorphous_lineout

property center

property fwhm

property integrated_area

property model_data

property model_type

property peak_model

property scale

property shift

property smoothing

property tth_list