X-ray scattering intensities of water at extreme pressure and temperature.
We have calculated the coherent x-ray scattering intensity of several phases of water under high pressure using the ab initio density functional theory (DFT). Our calculations span the molecular liquid, ice VII, and superionic solid phases, including the recently predicted symmetrically hydrogen bonded region. We compute simulated spectra for ice VII and superionic water. We provide new atomic scattering form factors for water at extreme conditions, which take into account frequently neglected changes in ionic charge and electron delocalization. We show that our modified atomic form factors allow for a nearly exact comparison with the total x-ray scattering intensities calculated from DFT. Finally, we analyze the effect of their new form factors have on the determination of the oxygen-oxygen radial distribution function from experiment.
Goldman
Nir
N
Chemistry and Materials Science Directorate, Lawrence Livermore National Laboratory, L-268, Livermore, California 94551, USA.
Fried
Laurence E
LE