High pressure partially ionic phase of water ice

Nature Communications

Volumn 2, Issue 1, 2011, Pages

  Wang, Yanchao ^a   Liu, Hanyu ^a   Lv, Jian ^a   Zhu, Li ^a   Wang, Hui ^a   Ma, Yanming ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; HYDRONIUM ION; HYDROXIDE; ICE; UNCLASSIFIED DRUG; WATER ICE; WATER;

ARTICLE; COVALENT BOND; LOW TEMPERATURE; PHASE TRANSITION; PRESSURE; CHEMISTRY; TEMPERATURE;

ICE; TEMPERATURE; WATER;

EID: 82555195084     PISSN: None     EISSN: 20411723     Source Type: Journal    
DOI: 10.1038/ncomms1566     Document Type: Article

References (34)

1. Guillot, T. Interiors of giant planets inside and outside the solar system. Science 286, 72-77 (1999). (Pubitemid 29484477)
2. Lissauer, J. J. Extrasolar planets. Nature 419, 355-358 (2002).
3. French, M., Mattsson, T. R., Nettelmann, N. & Redmer, R. Equation of state and phase diagram of water at ultrahigh pressures as in planetary interiors. Phys. Rev. B 79, 054107 (2009).
4. French, M., Mattsson, T. R. & Redmer, R. Diffusion and electrical conductivity in water at ultrahigh pressures. Phys. Rev. B 82, 174108 (2010).
5. Cavazzoni, C., Chiarotti, G. L., Scandolo, S., Tosatti, E., Bernasconi, M. & Parrinello, M. Superionic and metallic states of water and ammonia at giant planet conditions. Science 283, 44-46 (1999). (Pubitemid 29044839)
6. Petrenko, V. & Whitworth, R. Physics of Ice, Oxford University Press, USA, 1999.
7. Salzmann, C. G., Radaelli, P. G., Mayer, E. & Finney, J. L. Ice XV: a new thermodynamically stable phase of ice. Phys. Rev. Lett. 103, 105701 (2009).
8. Benoit, M., Bernasconi, M., Focher, P. & Parrinello, M. New high-pressure phase of ice. Phys. Rev. Lett. 76, 2934-2936 (1996). (Pubitemid 126639035)
9. Militzer, B. & Wilson, H. F. New phases of water ice predicted at megabar pressures. Phys. Rev. Lett. 105, 195701 (2010).
10. Demontis, P., LeSar, R. & Klein, M. New high-pressure phases of ice. Phys. Rev. Lett. 60, 2284-2287 (1988).
11. Liebman, J. F. Existence and estimated enthalpies of formation of ammonium hydroxide, hydronium amide, and some related species. Struct. Chem. 8, 313-315 (1997).
12. Holmes, N., Nellis, W., Graham, W. & Walrafen, G. Spontaneous Raman scattering from shocked water. Phys. Rev. Lett. 55, 2433-2436 (1985).
13. Schwegler, E., Galli, G., Gygi, F. & Hood, R. Q. Dissociation of water under pressure. Phys. Rev. Lett. 87, 265501 (2001).
14. Goncharov, A. F. et al. Dynamic ionization of water under extreme conditions. Phys. Rev. Lett. 94, 125508 (2005).
15. Ma, Y., Wang, Y., Lv, J. & Zhu, L. CALYPSO code, http://nlshm-lab. jlu.edu.cn/-calypso.html.
16. Ma, Y. & Tse, J. S. Ab initio determination of crystal lattice constants and thermal expansion for germanium isotopes. Solid State Commun. 143, 161-165 (2007). (Pubitemid 46874515)
17. Savin, A., Nesper, R., Wengert, S. & Fasler, T. F. ELF: The electron localization function. Angew. Chem. Int. Ed. Engl. 36, 1808-1832 (1997).
18. Bader, R. F. W. Atoms in Molecules: A Quantum Theory Vol. 22, Clarendon Press, Oxford, UK, (1990).
19. Pickard, C. J. & Needs, R. Highly compressed ammonia forms an ionic crystal. Nature Mater. 7, 775-779 (2008).
20. Rousseau, R., Boero, M., Bernasconi, M., Parrinello, M. & Terakura, K. Ab initio simulation of phase transitions and dissociation of H2S at high pressure. Phys. Rev. Lett. 85, 1254-1257 (2000).
21. Fortes, A., Brodholt, J., Wood, I., Vo adlo, L. & Jenkins, H. Ab initio simulation of ammonia monohydrate (NH·HO) and ammonium hydroxide (NH4OH). J. Chem. Phys. 115, 7006 (2001).
22. Somayazulu, M. et al. Novel broken symmetry phase from N2O at high pressures and high temperatures. Phys. Rev. Lett. 87, 135504 (2001).
23. Giguere, P. A. The great fallacy of the H+ ion: and the true nature of H3O+. J. Chem. Educ. 56, 571 (1979).
24. Wang, Y., Lv, J., Zhu, L. & Ma, Y. Crystal structure prediction via particle-swarm optimization. Phys. Rev. B 82, 094116 (2010).
25. Lv, J., Wang, Y., Zhu, L. & Ma, Y. Predicted novel high-pressure phases of lithium. Phys. Rev. Lett. 106, 015503 (2011).
26. Li, P., Gao, G., Wang, Y. & Ma, Y. Crystal structures and exotic behavior of magnesium under pressure. J. Phys. Chem. C 114, 21745-21749 (2010).
27. Zhu, L., Wang, H., Wang, Y., Lv, J., Ma, Y., Cui, Q. & Zou, G. Substitutional alloy of Bi and Te at high pressure. Phys. Rev. Lett. 106, 145501 (2011).
28. Guillaume, C. L. et al. Cold melting and solid structures of dense lithium. Nature Phys. 7, 211-214 (2011).
29. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865 (1996).
30. Perdew, J. P. & Wang, Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45, 13244 (1992).
31. Kresse, G. & Furthmuler, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169-11186 (1996).
32. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994).
33. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758 (1999).
34. Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188 (1976).