Plastic crystal phases of simple water models

Journal of Chemical Physics

Volumn 130, Issue 24, 2009, Pages

  Aragones, J L ^a   Vega, C ^a  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BODY-CENTERED CUBIC; CONSTANT PRESSURES; EINSTEIN CRYSTAL; FACE CENTERED CUBIC STRUCTURE; GIBBS-DUHEM INTEGRATION; HIGH PRESSURE; MARTENSITIC PHASE TRANSITIONS; MODEL FREE; OXYGEN ATOM; PLASTIC CRYSTALS; WATER MODELS; WATER MOLECULE; WATER POTENTIAL;

CRYSTAL ATOMIC STRUCTURE; FREE ENERGY; OXYGEN; PHASE DIAGRAMS; PHASE TRANSITIONS; PLASTICITY;

PLASTICS;

EID: 67650499565     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3156856     Document Type: Article

References (90)

1. G. Tammann, Kristallisieren und Schmelzen (Johann Ambrosius Barth, Leipzig, 1903).
2. G. Tammann, Z. Phys. Chem. 0942-9352 68, 205 (1910).
3. P. W. Bridgman, Proc. Am. Acad. Arts Sci. 0065-6836 47, 441 (1912).
4. C. Lobban, J. L. Finney, and W. F. Kuhs, Nature (London) 0028-0836 391, 268 (1998). 10.1038/34622
5. C. G. Salzmann, P. G. Radaelli, A. Hallbrucker, E. Mayer, and J. L. Finney, Science 0036-8075 311, 1758 (2006). 10.1126/science.1123896
6. E. Whalley, D. W. Davidson, and J. B. R. Heath, J. Chem. Phys. 0021-9606 45, 3976 (1966). 10.1063/1.1727447
7. S. Kawada, J. Phys. Soc. Jpn. 0031-9015 32, 1442 (1972). 10.1143/JPSJ.32.1442
8. E. Whalley, J. B. R. Heath, and D. W. Davidson, J. Chem. Phys. 0021-9606 48, 2362 (1968). 10.1063/1.1669438
9. P. W. Bridgman, J. Chem. Phys. 0021-9606 5, 964 (1937). 10.1063/1.1749971
10. A. F. Goncharov, V. V. Struzhkin, M. S. Somayazulu, R. J. Hemley, and H. K. Mao, Science 0036-8075 273, 218 (1996). 10.1126/science.273.5272.218
11. M. Somayazulu, J. Shu, C. Zha, A. F. Goncharov, O. Tschauner, H. Mao, and R. Hemley, J. Chem. Phys. 0021-9606 128, 064510 (2008). 10.1063/1.2813890
12. W. F. Kuhs, J. L. Finney, C. Vettier, and D. V. Bliss, J. Chem. Phys. 0021-9606 81, 3612 (1984). 10.1063/1.448109
13. E. Wolanin, P. Pruzan, J. C. Chervin, B. Canny, M. Gauthier, D. Häusermann, and M. Hanfland, Phys. Rev. B 0163-1829 56, 5781 (1997). 10.1103/PhysRevB.56.5781
14. C. R. Bina and A. Navrotsky, Nature (London) 0028-0836 408, 844 (2000). 10.1038/35048555
15. A. Goncharov, N. Goldman, L. E. Fried, J. C. Crowhurst, I. W. Kuo, C. J. Mundy, and J. M. Zaug, Phys. Rev. Lett. 0031-9007 94, 125508 (2005). 10.1103/PhysRevLett.94.125508
16. N. Dubrovinskaia and L. Dubrovinky, High Press. Res. 0895-7959 23, 307 (2003). 10.1080/0895795031000139226
17. J. Lin, B. Militzer, V. V. Struzhkin, E. Gregoryanz, R. Hemley, and H. Mao, J. Chem. Phys. 0021-9606 121, 8423 (2004). 10.1063/1.1784438
18. F. Datchi, F. P. Loubeyre, and R. LeToullec, Phys. Rev. B 0163-1829 61, 6535 (2000). 10.1103/PhysRevB.61.6535
19. O. Mishima and S. Endo, J. Chem. Phys. 0021-9606 68, 4417 (1978). 10.1063/1.435522
20. B. Schwager, L. Chudinovskikh, A. Gavriliuk, and R. Boehler, J. Phys.: Condens. Matter 0953-8984 16, S1177 (2004). 10.1088/0953-8984/16/14/028
21. G. P. Johari, A. Lavergne, and E. Whalley, J. Chem. Phys. 0021-9606 61, 4292 (1974). 10.1063/1.1681733
22. C. W. F. T. Pistorius, E. Rapoport, and J. B. Clark, J. Chem. Phys. 0021-9606 48, 5509 (1968). 10.1063/1.1668248
23. J. A. Barker and R. O. Watts, Chem. Phys. Lett. 0009-2614 3, 144 (1969). 10.1016/0009-2614(69)80119-3
24. A. Rahman and F. H. Stillinger, J. Chem. Phys. 0021-9606 55, 3336 (1971). 10.1063/1.1676585
25. G. C. Boulougouris, J. R. Errington, I. G. Economou, A. Z. Panagiotopoulos, and D. N. Theodorou, J. Phys. Chem. B 1089-5647 104, 4958 (2000). 10.1021/jp994063j
26. M. Lisal, W. R. Smith, and I. Nezbeda, Fluid Phase Equilib. 0378-3812 181, 127 (2001). 10.1016/S0378-3812(01)00489-7
27. I. F. W. Kuo, C. J. Mundy, B. L. Eggimann, M. J. McGrath, J. I. Siepmann, B. Chen, J. Vieceli, and D. J. Tobias, J. Phys. Chem. B 1089-5647 110, 3738 (2006). 10.1021/jp056330t
28. G. T. Gao, X. C. Zeng, and H. Tanaka, J. Chem. Phys. 0021-9606 112, 8534 (2000). 10.1063/1.481457
29. Y. Koyama, H. Tanaka, G. Gao, and X. C. Zeng, J. Chem. Phys. 0021-9606 121, 7926 (2004). 10.1063/1.1801272
30. H. Nada and J. P. J. M. van der Eerden, J. Chem. Phys. 0021-9606 118, 7401 (2003). 10.1063/1.1562610
31. M. J. Vlot, J. Huinink, and J. P. van der Eerden, J. Chem. Phys. 0021-9606 110, 55 (1999). 10.1063/1.478084
32. O. A. Karim and A. D. J. Haymet, J. Chem. Phys. 0021-9606 89, 6889 (1988). 10.1063/1.455363
33. B. F. Nicholson, P. Clancy, and S. W. Rick, J. Cryst. Growth 0022-0248 293, 78 (2006). 10.1016/j.jcrysgro.2006.04.077
34. E. Sanz, C. Vega, J. L. F. Abascal, and L. G. MacDowell, Phys. Rev. Lett. 0031-9007 92, 255701 (2004). 10.1103/PhysRevLett.92.255701
35. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 0022-3654 91, 6269 (1987). 10.1021/j100308a038
36. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 0021-9606 79, 926 (1983). 10.1063/1.445869
37. J. L. F. Abascal and C. Vega, J. Chem. Phys. 0021-9606 123, 234505 (2005). 10.1063/1.2121687
38. C. Vega, J. L. F. Abascal, M. M. Conde, and J. L. Aragones, Faraday Discuss. 0301-7249 141, 251 (2009). 10.1039/b805531a
39. D. H. Dolan, M. D. Knudson, C. A. Hall, and C. Deeney, Nat. Phys. 1745-2473 3, 339 (2007). 10.1038/nphys562
40. J. L. Aragones, M. M. Conde, E. G. Noya, and C. Vega, Phys. Chem. Chem. Phys. 1463-9076 11, 543 (2009). 10.1039/b812834k
41. M. Matsumoto, S. Saito, and I. Ohmine, Nature (London) 0028-0836 416, 409 (2002). 10.1038/416409a
42. D. Quigley and P. M. Rodger, J. Chem. Phys. 0021-9606 128, 154518 (2008). 10.1063/1.2888999
43. L. Vrbka and P. Jungwirth, J. Phys. Chem. B 1089-5647 110, 18126 (2006). 10.1021/jp064021c
44. I. Svishchev and P. G. Kusalik, Phys. Rev. Lett. 0031-9007 73, 975 (1994). 10.1103/PhysRevLett.73.975
45. Y. Takii, K. Koga, and H. Tanaka, J. Chem. Phys. 0021-9606 128, 204501 (2008). 10.1063/1.2927255
46. D. A. Young, Phase Diagram of the Elements (University of California, California, 1991).
47. E. Schwegler, M. Sharma, F. Gygi, and G. Galli, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 105, 14779 (2008). 10.1073/pnas.0808137105
48. M. Benoit, D. Marx, and M. Parrinello, Nature (London) 0028-0836 392, 258 (1998). 10.1038/32609
49. M. Parrinello and A. Rahman, J. Appl. Phys. 0021-8979 52, 7182 (1981). 10.1063/1.328693
50. S. Yashonath and C. N. R. Rao, Mol. Phys. 0026-8976 54, 245 (1985). 10.1080/00268978500100201
51. S. Noś and M. L. Klein, Mol. Phys. 0026-8976 50, 1055 (1983). 10.1080/00268978300102851
52. D. Frenkel and A. J. C. Ladd, J. Chem. Phys. 0021-9606 81, 3188 (1984). 10.1063/1.448024
53. J. M. Polson, E. Trizac, S. Pronk, and D. Frenkel, J. Chem. Phys. 0021-9606 112, 5339 (2000). 10.1063/1.481102
54. P. A. Monson and D. A. Kofke, in Advances in Chemical Physics, edited by, I. Prigogine, and, S. A. Rice, (Wiley, New York, 2000), Vol. 115, p. 113.
55. C. Vega and E. G. Noya, J. Chem. Phys. 0021-9606 127, 154113 (2007). 10.1063/1.2790426
56. C. Vega, E. Sanz, E. G. Noya, and J. L. F. Abascal, J. Phys.: Condens. Matter 0953-8984 20, 153101 (2008). 10.1088/0953-8984/20/15/153101
57. E. G. Noya, M. M. Conde, and C. Vega, J. Chem. Phys. 0021-9606 129, 104704 (2008). 10.1063/1.2971188
58. G. E. Lindberg and F. Wang, J. Phys. Chem. B 1089-5647 112, 6436 (2008). 10.1021/jp800736t
59. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, London, 1996).
60. D. A. Kofke, J. Chem. Phys. 0021-9606 98, 4149 (1993). 10.1063/1.465023
61. D. A. Kofke, in Monte Carlo Methods in Chemical Physics, edited by, D. M. Ferguson, J. I. Siepmann, and, D. G. Truhlar, (Wiley, New York, 1998), Vol. 105, p. 405.
62. D. V. der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, and H. J. C. Berendsen, J. Comput. Chem. 0192-8651 26, 1701 (2005). 10.1002/jcc.20291
63. S. Noś, Mol. Phys. 0026-8976 52, 255 (1984). 10.1080/ 00268978400101201
64. W. G. Hoover, Phys. Rev. A 1050-2947 31, 1695 (1985). 10.1103/PhysRevA.31.1695
65. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 0021-9606 103, 8577 (1995). 10.1063/1.470117
66. N. B. Wilding, Mol. Phys. 0026-8976 107, 295 (2009). 10.1080/ 00268970802603507
67. J. D. Lee and H. W. Pakes, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 0567-7394 25, 712 (1969). 10.1107/ S0567739469001616
68. L. Pusztai, O. Pizio, and S. Sokolowski, J. Chem. Phys. 0021-9606 129, 184103 (2008). 10.1063/1.2976578
69. See EPAPS supplementary material at http://dx.doi.org/10.1063/1.3156856 E-JCPSA6-131-026925 for MD trajectories of the ice VII, bcc PC and fcc PC in mpg format and coexistence lines of the SPC/E and TIP4P models for the high pressure polymorphs (ice VII, bcc PC and fcc PC) and fluid as obtained by Gibbs-Duhem integration.
70. E. de Miguel, R. G. Marguta, and E. M. del Rio, J. Chem. Phys. 0021-9606 127, 154512 (2007). 10.1063/1.2794041
71. J. L. F. Abascal, E. Sanz, and C. Vega, Phys. Chem. Chem. Phys. 1463-9076 11, 556 (2009). 10.1039/b812832d
72. A. J. C. Ladd and L. Woodcock, Chem. Phys. Lett. 0009-2614 51, 155 (1977). 10.1016/0009-2614(77)85375-X
73. A. J. C. Ladd and L. Woodcock, Mol. Phys. 0026-8976 36, 611 (1978). 10.1080/00268977800101791
74. J. Cape and L. Woodcock, Chem. Phys. Lett. 0009-2614 59, 271 (1977). 10.1016/0009-2614(78)89094-0
75. D. H. Dolan, J. N. Johnson, and Y. M. Gupta, J. Chem. Phys. 0021-9606 123, 64702 (2005). 10.1063/1.1993556
76. W. Ostwald, Z. Phys. Chem. 0942-9352 22, 289 (1897).
77. D. Frenkel and B. M. Mulder, Mol. Phys. 0026-8976 55, 1171 (1985). 10.1080/00268978500101971
78. C. Vega and P. A. Monson, J. Chem. Phys. 0021-9606 107, 2696 (1997). 10.1063/1.474626
79. C. Vega, E. P. A. Paras, and P. A. Monson, J. Chem. Phys. 0021-9606 97, 8543 (1992). 10.1063/1.463372
80. C. Vega, E. P. A. Paras, and P. A. Monson, J. Chem. Phys. 0021-9606 96, 9060 (1992). 10.1063/1.462214
81. E. P. A. Paras, C. Vega, and P. A. Monson, Mol. Phys. 0026-8976 77, 803 (1992). 10.1080/00268979200102791
82. E. P. A. Paras, C. Vega, and P. A. Monson, Mol. Phys. 0026-8976 79, 1063 (1993). 10.1080/00268979300101831
83. C. Vega and P. A. Monson, J. Chem. Phys. 0021-9606 102, 1361 (1995). 10.1063/1.468922
84. S. J. Singer and R. Mumaugh, J. Chem. Phys. 0021-9606 93, 1278 (1990). 10.1063/1.459139
85. M. Marechal and M. Dijkstra, Phys. Rev. E 1063-651X 77, 061405 (2008). 10.1103/PhysRevE.77.061405
86. R. J. Hemley, A. P. Jephcoat, H. K. Mao, C. S. Zha, L. W. Finger, and D. E. Cox, Nature (London) 0028-0836 330, 737 (1987). 10.1038/330737a0
87. P. Loubeyre, R. LeToullec, E. Wolanin, M. Hanfland, and D. Hausermann, Nature (London) 0028-0836 397, 503 (1999). 10.1038/17300
88. E. Sugimura, Y. Iitaka, K. Hirose, K. Kawamura, N. Sata, and Y. Ohishi, Phys. Rev. B 0163-1829 77, 214103 (2008). 10.1103/PhysRevB.77.214103
89. M. Benoit, M. Bernasconi, P. Focher, and M. Parrinello, Phys. Rev. Lett. 0031-9007 76, 2934 (1996). 10.1103/PhysRevLett.76.2934
90. B. Schwager and R. Boehler, High Press. Res. 0895-7959 28, 431 (2008). 10.1080/08957950802347973