Skip to main content

Probing of Structure Factor of Water to 57 GPa and 1500 K

  • Alexander F. Goncharov (a1), Chrystele Sanloup (a2), Nir Goldman (a3), Jonathan C. Crowhurst (a4), Lawrence E. Fried (a5), Nicola Guignot (a6), Mohamed Mezouar (a7) and Yue Meng (a8)...

The x-ray structure factor of water has been measured along the melting line to 57 GPa and 1500 K using focused monochromatic synchrotron radiation and laser heated diamond anvil cell. The oxygen radial distribution function, g(r) is determined from these data. We have also calculated g(r) using ab initio methods and find a good agreement with the experiment. Based of the similarity of the measured and calculated structure factors determined density of water under extreme conditions unattainable previously.

Hide All
1. Hubbard W. B., Nellis W. J., Mitchell A. C., Holmes N. C., Limaye S. S., and McCandless P. C., Science 253, 648 (1991).
2. Katayama Y., Mizutani T., Utsumi W., Shimomura O., Yamakata M., and Funakoshi K., Nature 403, 170 (2000); Monaco G., Falconi S., Crichton W. A., and Mezouar M., Phys. Rev. Lett. 90, 255701 (2003).
3. Soper A. K., Ricci M. A., Phys. Rev. Lett. 84, 2881 (2000).
4. Okhulkov A. V., Demianets Y. N., and Gorbaty Y. E., J. Chem. Phys. 100, 1578 (1994).
5. Th. Strässle, Saitta A. M., Godec Y. Le, Hamel G., Klotz S., Loveday J. S., and Nelmes R. J., Phys. Rev. Lett. 96, 067801 (2006).
6. Chiarotti C.Cavazzoni G. L., Scandolo S., Tosatti E., Bernasconi M., Parrinello M., Science 283, 44 (1999).
7. Schwegler E., Galli G., Gygi F., and Hood R. Q., Phys. Rev. Lett. 87, 265501 (2001).
8. Goncharov A. F., Goldman N., Fried L. E., Crowhurst J. C., Kuo I-F. W., Mundy C. J., Zaug J. M., Phys. Rev. Lett. 94, 125508 (2005).
9. Lin J.-F., Gregoryanz E., Struzhkin V. V., Somayazulu M., Mao H. K., Hemley R. J., Geophys. Res. Lett. 32, L11306 (2005).
10. Goldman N., Fried L. E., Kuo I-F. W., and Mundy C. J., Phys. Rev. Lett. 94, 217801 (2005).
11. Boehler R. and De Hantsetters K., High Pressure Research 24, 391 (2004).
12. Cynn H., Klepeis J. E., Yoo C.-S., and Young D. A., Phys. Rev. Lett. 88, 135701 (2002).
13. Goncharov A. F., Crowhurst J. C., Dewhurst J. K., Sharma S., Sanloup C., Gregoryanz E., Guignot N., Mezour M., submitted.
14. Santoro M., Lin J.-F., Mao H.-K., and Hemley R. J., J. Chem. Phys. 121, 2780 (2004).
15. Shen G., Rivers M. L., Wang Y., and Sutton S. R., Rev. Sci. Instrum. 72, 1273 (2001).
16. Mezouar M., Crichton W.A., Bauchau S., Thurel F., Witsch H., Torrecillas F., Blattmann G., Marion P., Dabin Y., Chavanne J., Hignette O., Morawe C. and Borel C., J. Synch. Rad. 12, 659 (2005).
17. Schultz E., Mezouar M., Crichton W. Bauchau S., Blattmann G., Andrault D., Fiquet G., Boehler R., Rambert N., Sitaud B., Loubeyre P., High Press. Res. 25, 71 (2005).
18. Hajdu F., Acta Cryst. A 28, 250 (1972).
19. Eggert J. H., Weck G. and Loubeyre P., and Mezouar M., Phys. Rev. B 65, 174105 (2002); Eggert J. H., Weck G. and Loubeyre P., J. Phys.: Condens. Matter 14, 11385 (2002).
20. The 4 GPa pattern actually looks close to the structure of ice VI (1st dOO=2.83 A, coordination number CN=4; 2nd shell dOO=3.49 A, CN=8; 3rd shell dOO=3.97 A, CN=4; all 3 shells might contribute to the first ring in g(r). The calculated CN for the 4 GPa pattern is 14.1, compared to 9.2–10.2 for the higher pressure patterns. The coordination numbers have been calculated as follows: CN= ρNA/18e-3*∫0rmin 4 πr2g(r)dr, where rmin corresponds to the minimum of g(r) after the 1st peak.
21. Narten A. H. and Levy H. A., J. Chem. Phys. 55, 2263 (1971).
22. Soper A.K., Chemical Physics 258, 121 (2000).
23. Sorenson J. M., Hura G., Glaeser R. M., Head-Gordon T., J. Chem. Phys. 113, 9149 (2000).
24. Frank M. R., Fei Y., and Hu J., Geochimica et Cosmochimica Acta, 68, 2781 (2004).
25. Belonoshko A. and Saxena S. K., Geochim. Cosmochim. Acta 55, 381 (1991).
26. Saul A. and Wagner W., J. Phys. Chem. Ref. Data 18, 1537 (1989).
27. Abramson E. H. and Brown J. M., Geochim. Cosmochim. Acta 68, 1827 (2004).
28. Mitchell A. C. and Nellis W. J., J. Chem. Phys. 76, 6273 (1982).
Recommend this journal

Email your librarian or administrator to recommend adding this journal to your organisation's collection.

MRS Online Proceedings Library (OPL)
  • ISSN: -
  • EISSN: 1946-4274
  • URL: /core/journals/mrs-online-proceedings-library-archive
Please enter your name
Please enter a valid email address
Who would you like to send this to? *



Full text views

Total number of HTML views: 0
Total number of PDF views: 1 *
Loading metrics...

Abstract views

Total abstract views: 41 *
Loading metrics...

* Views captured on Cambridge Core between September 2016 - 24th November 2017. This data will be updated every 24 hours.