XAFS simulation of highly disordered materials

Abstract

The X-ray absorption fine structure (XAFS) functions k3χ(k) for highly disordered materials such as molten salts were simulated by using output data of molecular dynamics calculations. The atomic configuration data obtained from the molecular dynamics (MD) results was directly used as input data in the XAFS simulation code FEFF8. It was assumed that the Debye-Waller factor and anharmonic vibration effect could be substituted by an accumulation of the FEFF8 calculations using many atomic configurations. The experimental k3χ(k) functions for platinum, solid and molten salt systems were nicely reproduced by averaging of the FEFF8 computations with 10000-50000 atomic configurations. © 2004 Elsevier B.V. All rights reserved.