I try to use GASA2 to do the XRD rietveld analysis.After analysis, the α can not be fixed.I don't know how to calculate the rhombohedral lattice strain (90-α) through my rietveld analysis data. If you know to calculate the rhombohedral lattice strain (90-α) ,please let me know. Thanks very much.
The Rietveld method is powerful for refining crystal structure models from X-ray and neutron diffraction data. The lattice strain, including rhombohedral lattice strain, can be calculated from the refined lattice parameters obtained from a Rietveld refinement.
The rhombohedral strain can be calculated from the angle α, which is one of the lattice parameters in a rhombohedral crystal system. In an ideal rhombohedral crystal system, α should be 90 degrees, and any deviation from this value can be considered the rhombohedral strain.
If you have performed a Rietveld refinement and have obtained the lattice parameters, including α, you can calculate the rhombohedral strain as (90 - α). However, be aware that the strain is often expressed as a percentage, so you may wish to multiply by 100 to express the strain in per cent.
GASA2 is a little beyond my knowledge as of September 2021 (the latest training data I have). I would recommend seeking advice from those who are more familiar with the specific software or from relevant literature. The process will depend on the exact capabilities and interface of the software, and there may be specific steps or options you need to select to calculate or display the strain.
I hope this helps, and I encourage you to consult with your colleagues, mentors, or the software's documentation or support for more specific guidance.
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