Dear IFEFFIT List,<br><br>I learned that IFEEFIT can model a single
absorber in two different environment. Could anyone direct me to
similar studies that have been done or related tutorials?<br><br>Below are some thoughts and questions:<br>
<br>For example, there is 2 wt% A in both M1 and M2 structural sites in crystal X as dopant. <br><br>I
first create 2 FEFF models in Artemis, one has absorbing atom A only in
M1 site and the other one has A only in M2 site. In the fitting
process, is it correct that I choose paths from both FEFF models and
using different Eo and So^2 for M1 and M2 sites? <br>
<br>And to model the site occupancy of A in each site, I can create a
fraction parameter &quot;a&quot; (which means there are a*2 wt% A in M1 site and
(1-a)*2 wt% A in M2 site). Is it correct to apply this fraction
parameter only to So^2 to model the site occupancy of A in M1 and M2
site? <br>
<br>I am worried this approach will use too many variables. Any suggestions on the constraints/restraints that I can use?<br><br>Finally,
is there anything else that I missed which needs to be considered to do
the modeling for this case of two different absorbing atom sites?<br>
<br>Any suggestion will be greatly appreciated! Thank you all in advance!<br><br>Best regards!<br><font color="#888888">Yun</font>