Combining extended x-ray absorption fine structure with numerical simulations for disordered systems.
Résumé
Over the past two decades x-ray absorption spectroscopy has proven to be a valuable tool for the study of the short-range order in a wide variety of materials, including disordered systems such as superionic conductors as well as glasses, amorphous and liquid systems in general. A number of methods have been proposed to analyse EXAFS data. However, in the case of disordered systems, only the ones taking the distribution of atomic environments into account should be retained. Molecular dynamics (MD) simulations are a valuable tool in this respect, as will be shown from results obtained in a supercritical aqueous solution.