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 at 1500 and 2000 K under high pressure, using 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 of the superionic phase. We show that wide angle x-ray scattering intensity could be used to determine phase boundaries between these high pressure phases, and we compare the results for ice VII and superionic water. We compute simulated spectra and 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 modifed atomic form factors allow for a nearly exact comaprison to the total x-ray scattering intensities calculated from DFT. Finally, we analyze the effect our new form factors have on determination of the oxygen-oxygen radial distribution function.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 908896
- Report Number(s):
- UCRL-JRNL-227048; JCPSA6; TRN: US0703790
- Journal Information:
- Journal of Chemical Physics, Vol. 126; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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