MD simulation aids the analysis of local dynamics by EXAFS

Extended X-ray absorption fine-structure (EXAFS) is a powerful tool for the analysis of atomic-scale structure around specific atoms. In addition to the determination of the atomic distance for the nearest neighboring atoms, it can give some information on the local dynamical properties of crystals. Recently, Dr. A. Sanson (Universita degli Studi di Verona, Italy) has published the results of the molecular dynamics (MD) simulation in the case of crystalline germanium. By comparing experimental EXAFS data, he could discuss the radial distribution functions of the first six coordination shells, as well as their parallel and perpendicular mean-square relative displacements as a function of temperature. For more information, see the paper, "Local dynamical properties of crystalline germanium and their effects in extended x-ray absorption fine structure", A. Sanson, Phys. Rev. B81, 012304 (2010).