Hello, I'm trying to use EXAFS to study the intermetallics present in a complex Al alloy. The three main phases present in the alloy are Al3Ti, Al13Cr2 and Al13Fe4. The first is tetragonal and the other two are monoclinic.
To create the theoretical model in Artemis I inserted in Atoms the crystallographic informations available in literature and I run it and FEFF. Since in the monoclinic structure the absorbing atom occupies more than one position I created as many FEFF calculations as the number of positions of the Absorbing atom changing every time the core atom in the Atoms page. My question now regards the S02 parameter (path amplitude), how do I model it when I've got more than one FEFF calculation for a single compound? and how do I do when I have more than one compound with more than one FEFF calculation each ones (for example if I have a mixture of two similar intermetallics like Al3Ti and Al11Ti5 )? Best regards Enzo _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit