Hello, I'm trying to compare my experimental EXAFS data for a molten salt (NaF-ZrF4) sample (extracted through Athena), with EXAFS obtained through running FEFF iteratively on multiple atomic configuration files obtained through MD to get an average EXAFS out. This has been performed before by Pauvert et al. (https://doi.org/10.1021/jp203137h) for a similar salt as well as others for different materials. In our comparison, there seems to be a phase shift in MD EXAFS (to higher k) compared to experimental EXAFS and I would like to know if that's normal. I've read that there is an energy shift when we use FEFF and this might be affecting the MD EXAFS here but all the comparisons I've come across in literature overlay quite well...
Thank you. Best, Anubhav ifeffit mailing list: https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/ to unsubscribe, send mail to ifeffit-le...@millenia.cars.aps.anl.gov
