The longitudinal optic-like mode in molten alkali halides: A molecular dynamics approximation to inelastic x-ray scattering experiments

作者：Alcaraz O; Trullas J^*

来源：Journal of Chemical Physics, 2010, 132(5): 054503.

DOI：10.1063/1.3298863

The contribution of the long-wavelength fluctuations in the particle number, mass, and charge densities to the inelastic x-ray scattering dynamical structure factor for molten NaI and other molten alkali halides is accurately analyzed in the high frequencies region of the longitudinal optic-like mode. Molecular dynamics simulation results at low wave numbers are reported for the time correlations between the density components in the reciprocal space, namely, the corresponding intermediate scattering functions, and their spectra, namely, the dynamical structure factors. The time correlations between the longitudinal currents and their spectra are also reported. The importance of cross correlations is discussed. Moreover, the role played by the collective behavior of the two ionic species is also investigated. It is concluded that the longitudinal optic-like mode in molten alkali halides is unlikely to be detected by inelastic x-ray scattering experiments.

• 出版日期2010-2-7