Dissociative melting of ice VII at high pressure

Journal of Chemical Physics

Volumn 130, Issue 12, 2009, Pages

  Goncharov, Alexander F ^a,b   Sanloup, Chrystele ^c,f   Goldman, Nir ^b   Crowhurst, Jonathan C ^b   Bastea, Sorin ^b   Howard, W M ^b   Fried, Laurence E ^b   Guignot, Nicolas ^d   Mezouar, Mohamed ^d   Meng, Yue ^e  

^a GEOPHYSICAL LABORATORY   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c SORBONNE UNIVERSITÉ   (France)

^d EUROPEAN SYNCHROTRON RADIATION FACILITY   (France)

^e ARGONNE NATIONAL LABORATORY   (United States)

^f UNIVERSITY OF EDINBURGH   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC ENGINES; DENSITY OF LIQUIDS; DISSOCIATION; DYNAMICS; HAFNIUM; INTERPLANETARY FLIGHT; LIQUIDS; MELTING; MOLECULAR DYNAMICS;

ADIABATIC COMPRESSIONS; CLASSICAL MOLECULAR DYNAMICS; ENTHALPY OF FUSIONS; FIRST PRINCIPLES; HIGH PRESSURES; LOWER MANTLES; MELTING LINES; MOLECULAR DISSOCIATIONS; NEPTUNE; SOFT SPHERES; STATIC PRESSURES; STRUCTURE FACTORS; TWO-PHASE REGIONS; X- RAY DIFFRACTIONS;

METALLIC GLASS;

EID: 63649139136     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3100771     Document Type: Article

References (56)

1. W. B. Hubbard, W. J. Nellis, A. C. Mitchell, N. C. Holmes, S. S. Limaye, and P. C. McCandless, Science 0036-8075 10.1126/science.253.5020.648 253, 648 (1991).
2. L. E. Fried, M. R. Manaa, P. F. Pagoria, and R. L. Simpson, Annu. Rev. Mater. Res. 1531-7331 10.1146/annurev.matsci.31.1.291 31, 291 (2001).
3. N. F. Ness, M. H. Acuna, K. W. Behannon, L. F. Burlaga, J. E. P. Connerney, R. P. Lepping, and F. M. Neubauer, Science 0036-8075 10.1126/science.233.4759.85 233, 85 (1986).
4. V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, New York, 1999).
5. M. R. Frank, Y. W. Fei, and J. Z. Hu, Geochim. Cosmochim. Acta 0016-7037 10.1016/j.gca.2003.12.007 68, 2781 (2004).
6. J. -L. Kuo and M. L. Klein, J. Phys. Chem. B 1089-5647 10.1021/jp0482363 108, 19634 (2004).
7. C. R. Bina and A. Navrotsky, Nature (London) 0028-0836 10.1038/35048555 408, 844 (2000).
8. A. M. Saitta and F. Datchi, Phys. Rev. E 1063-651X 10.1103/PhysRevE.67. 020201 67, 020201 (2003).
9. C. Cavazzoni, G. L. Chiarotti, S. Scandolo, E. Tosatti, M. Bernasconi, and M. Parrinello, Science 0036-8075 10.1126/science.283.5398.44 283, 44 (1999).
10. E. Schwegler, G. Galli, F. Gygi, and R. Q. Hood, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.87.265501 87, 265501 (2001).
11. A. F. Goncharov, N. Goldman, L. E. Fried, J. C. Crowhurst, I. F. W. Kuo, C. J. Mundy, and J. M. Zaug, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.94. 125508 94, 125508 (2005).
12. N. Goldman, L. E. Fried, I. F. W. Kuo, and C. J. Mundy, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.94.217801 94, 217801 (2005).
13. T. R. Mattsson and M. P. Desjarlais, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.97.017801 97, 017801 (2006).
14. E. Schwegler, M. Sharma, F. Gygi, and G. Galli, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.0808137105 105, 14779 (2008).
15. A. C. Mitchell and W. J. Nellis, J. Chem. Phys. 0021-9606 10.1063/1.443030 76, 6273 (1982).
16. R. Chau, A. C. Mitchell, R. W. Minich, and W. J. Nellis, J. Chem. Phys. 0021-9606 10.1063/1.1332079 114, 1361 (2001).
17. K. K. M. Lee, L. R. Benedetti, R. Jeanloz, P. M. Celliers, J. H. Eggert, D. G. Hicks, S. J. Moon, A. Mackinnon, L. B. Da Silva, D. K. Bradley, W. Unites, G. W. Collins, E. Henry, M. Koenig, A. Benuzzi-Mounaix, J. Pasley, and D. Neely, J. Chem. Phys. 0021-9606 10.1063/1.2207618 125, 014701 (2006).
18. N. C. Holmes, W. J. Nellis, W. B. Graham, and G. E. Walrafen, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.55.2433 55, 2433 (1985).
19. J. F. Lin, E. Gregoryanz, V. V. Struzhkin, M. Somayazulu, H. K. Mao, and R. J. Hemley, Geophys. Res. Lett. 0094-8276 10.1029/2005GL022499 32, L11306 (2005).
20. B. Schwager, L. Chudinovskikh, A. Gavriliuk, and R. Boehler, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/16/14/028 16, S1177 (2004).
21. W. Holzapfel and H. G. Drickamer, J. Chem. Phys. 0021-9606 10.1063/1.1668074 48, 4798 (1968).
22. O. Mishima and H. E. Stanley, Nature (London) 0028-0836 10.1038/24540 396, 329 (1998).
23. A. K. Soper and M. A. Ricci, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.84.2881 84, 2881 (2000).
24. A. V. Okhulkov, Y. N. Demianets, and Y. E. Gorbaty, J. Chem. Phys. 0021-9606 10.1063/1.466584 100, 1578 (1994).
25. T. Kawamoto, S. Ochiai, and H. Kagi, J. Chem. Phys. 0021-9606 10.1063/1.1689639 120, 5867 (2004).
26. T. Strassle, A. M. Saitta, Y. Le Godec, G. Hamel, S. Klotz, J. S. Loveday, and R. J. Nelmes, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.96. 067801 96, 067801 (2006).
27. J. H. Eggert, G. Weck, P. Loubeyre, and M. Mezouar, Phys. Rev. B 0163-1829 10.1103/PhysRevB.65.174105 65, 174105 (2002).
28. J. H. Eggert, G. Weck, and P. Loubeyre, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/14/44/487 14, 11385 (2002).
29. M. Mezouar, W. A. Crichton, S. Bauchau, F. Thurel, H. Witsch, F. Torrecillas, G. Blattmann, P. Marion, Y. Dabin, J. Chavanne, O. Hignette, C. Morawe, and C. Borel, J. Synchrotron Radiat. 0909-0495 10.1107/S0909049505023216 12, 659 (2005).
30. G. Y. Shen, M. L. Rivers, Y. B. Wang, and S. R. Sutton, Rev. Sci. Instrum. 0034-6748 10.1063/1.1343867 72, 1273 (2001); E. Schultz, M. Mezouar, W. Crichton, S. Bauchau, G. Blattmann, D. Andrault, G. Fiquet, R. Boehler, N. Rambert, B. Sitaud, and P. Loubeyre, High Press. Res. 0895-7959 10.1080/08957950500076031 25, 71 (2005).
31. R. Boehler and K. De Hantsetters, High Press. Res. 0895-7959 10.1080/08957950412331323924 24, 391 (2004).
32. H. Cynn, J. E. Klepeis, C. S. Yoo, and D. A. Young, Phys. Rev. Lett. 88, 135701 (2002).
33. A. F. Goncharov, J. C. Crowhurst, J. K. Dewhurst, S. Sharma, C. Sanloup, E. Gregoryanz, N. Guignot, and M. Mezouar, Phys. Rev. B 75, 224114 (2007).
34. M. Santoro, J. F. Lin, H. K. Mao, and R. J. Hemley, J. Chem. Phys. 0021-9606 10.1063/1.1758936 121, 2780 (2004).
35. See EPAPS Document No. E-JCPSA6-130-020913 for Table I, which contains the thermal transport parameters used in simulations. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
36. J. C. Crowhurst, A. F. Goncharov, B. Sadigh, C. L. Evans, P. G. Morrall, J. L. Ferreira, and A. J. Nelson, Science 0036-8075 10.1126/science.1121813 311, 1275 (2006).
37. W. L. Mao, H. K. Mao, Y. Meng, P. J. Eng, M. Y. Hu, P. Chow, Y. Q. Cai, J. F. Shu, and R. J. Hemley, Science 0036-8075 10.1126/science.1132884 314, 636 (2006).
38. F. Hajdu, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 0567-7394 10.1107/S0567739472000671 28, 250 (1972).
39. J. Krogh-Moe, Acta Crystallogr. 9, 951 (1956) 0365-110X; N. Norman, Acta Crystallogr. 10, 370 (1957). 0365-110X
40. R. Car and M. Parrinello, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett. 55.2471 55, 2471 (1985).
41. A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
42. N. Troullier and J. Martins, Phys. Rev. B 0163-1829 10.1103/PhysRevB.43. 1993 43, 1993 (1991).
43. W. G. Hoover, Phys. Rev. A 1050-2947 10.1103/PhysRevA.31.1695 31, 1695 (1985).
44. N. Goldman and L. E. Fried, J. Chem. Phys. 0021-9606 10.1063/1.2712441 126, 134505 (2007).
45. J. -P. Hansen and I. R. McDonald, Theory of Simple Liquids, 2nd ed. (Academic, Amsterdam, 1986).
46. J. -P. Hansen and D. Schiff, Mol. Phys. 0026-8976 10.1080/ 00268977300101121 25, 1281 (1973).
47. A. Belonoshko and S. K. Saxena, Geochim. Cosmochim. Acta 0016-7037 10.1016/0016-7037(91)90425-5 55, 381 (1991).
48. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 0021-9606 10.1063/1.1630560 120, 300 (2004); I. F. W. Kuo, C. J. Mundy, M. J. McGrath, J. I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M. L. Klein, F. Mohamed, M. Krack, and M. Parrinello, J. Phys. Chem. B 1089-5647 10.1021/jp047788i 108, 12990 (2004); J. M. Sorenson, G. Hura, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.1319615 113, 9149 (2000).
49. A. H. Narten and H. A. Levy, J. Chem. Phys. 0021-9606 10.1063/1.1676403 55, 2263 (1971).
50. A. Saul and W. Wagner, J. Phys. Chem. Ref. Data 18, 1537 (1989). 0047-2689
51. E. H. Abramson and J. M. Brown, Geochim. Cosmochim. Acta 0016-7037 10.1016/j.gca.2003.10.020 68, 1827 (2004).
52. M. Dzugutov, Nature (London) 0028-0836 10.1038/381137a0 381, 137 (1996).
53. R. Boehler, M. Ross, and D. B. Boercker, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.556 53, 556 (1996).
54. C. S. Zha, R. Boehler, D. A. Young, and M. Ross, J. Chem. Phys. 0021-9606 10.1063/1.451295 85, 1034 (1986).
55. CRC Handbook of Chemistry and Physics, in CD-Rom Version 2007, 87th ed., edited by, D. R. Lide, (Taylor and Francis, Boca Raton, FL, 2007).
56. D. A. McQuarrie, Statistical Mechanics (Harper and Row, New York, 1976), p. 266.