Re: TOPAS Macro Language (peak shape broadening macros)

2015-06-24 Thread Luca Lutterotti
On 23 Jun 2015, at 22:22, Khalifah, Peter kp...@bnl.gov wrote: Preferred orientation results in the central assumption that the measured intensity is proportional to the reflection structure being violated, This is actually quite new to me as definition of preferred orientation or better

Re: TOPAS Macro Language (peak shape broadening macros)

2015-06-24 Thread Jon Wright
Hi Alan, In the limiting case of orienting all crystals in 3D you get a mosaic single crystal (e.g. [1], or using an XFEL to measure 1 at a time). Then the refined the crystal structure has somewhat better accuracy than with a 1D Rietveld fit. Perhaps not the most popular idea for this

RE: TOPAS Macro Language (peak shape broadening macros)

2015-06-24 Thread Khalifah, Peter
Yes, that is of course a more precise and correct answer. I did not mean to imply that diffraction physics work differently, just that the data processing resulted in some badly wrong assumptions about the data being used for Rietveld refinement. I tried to give a quick answer to a basic

Re: TOPAS Macro Language (peak shape broadening macros)

2015-06-24 Thread Alan Hewat
Both Peter and Luca are correct :-) Preferred orientation can indeed be used to help SOLVE (unknown) structures, but when you want to REFINE structures you should try to eliminate systematic errors such as preferred orientation, if possible by better sample preparation. That may not be possible