Combining extended x-ray absorption fine structure with numerical simulations fordisordered systems

Abstract

Over the past two decades x-ray absorption spectroscopy has proven to be a valuable toolfor the study of the short-range order in a wide variety of materials, including disorderedsystems such as superionic conductors as well as glasses, amorphous and liquid systems ingeneral. A number of methods have been proposed to analyse EXAFS data. However, inthe case of disordered systems, only the ones taking the distribution of atomicenvironments into account should be retained. Molecular dynamics (MD) simulations are avaluable tool in this respect, as will be shown from results obtained in a supercriticalaqueous solution.