Dear I would like to fit the signal from (U0.8Ce0.2)O2, so I tried to put Ce in the same position of U but all atoms generated files give no Ce in the scattering paths and some fitting give negative amplitude values. Could you help me with the Atoms input file? Mohamed
It would help to attach your atoms file
Carlo
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Carlo Segre
Professor of Physics
Illinois Institute of Technology
On Sep 9, 2010, at 2:29 PM, mohamed sobhy
Dear I would like to fit the signal from (U0.8Ce0.2)O2, so I tried to put Ce in the same position of U but all atoms generated files give no Ce in the scattering paths and some fitting give negative amplitude values. Could you help me with the Atoms input file?
Mohamed
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
attached is the atoms input file
Mohamed
________________________________
From: Carlo Segre
I would like to fit the signal from (U0.8Ce0.2)O2, so I tried to put Ce in the same position of U but all atoms generated files give no Ce in the scattering paths and some fitting give negative amplitude values. Could you help me with the Atoms input file?
Mohamed
_______________________________________________
Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Hi Mohamed, I'm not certain I understand what you're trying to do, but to add a "dopant" or partial occupancy of an atom at a particular lattice site, run atoms on the "pure" structure (UO2) and then replace some of the "solvant" (U) with the "solute" (Ce) in the feff.inp. See http://cars9.uchicago.edu/ifeffit/Doped for more details. If that's not what you're asking, let us know, --Matt
participants (3)
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Carlo Segre -
Matt Newville -
mohamed sobhy