The phase diagram of ice Ih, II, and III: A quasi-harmonic study

Journal of Chemical Physics

Volumn 137, Issue 13, 2012, Pages

  Ramirez R ^a   Neuerburg, N ^a   Herrero, C P ^a  

^a INSTITUTO DE CIENCIA DE MATERIALES DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CELL SIZE; CLASSICAL LIMITS; CLASSICAL SIMULATION; IN-PHASE; LATTICE ENERGIES; PATH INTEGRAL; PROTON DISORDER; QUANTUM EFFECTS; QUANTUM LIMIT; SIMPLE APPROACH; STATISTICAL ERRORS; THERMODYNAMIC INTEGRATION; WATER MOLECULE; ZERO TEMPERATURES; ZERO-POINT ENERGIES;

COMPUTER SIMULATION; HYDROGEN; PHASE DIAGRAMS; PROTONS; QUANTUM ELECTRONICS; STABILIZATION;

ICE;

EID: 84870184687     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4757064     Document Type: Article

References (38)

1. A. Dunaeva, D. Antsyshkin, and O. Kuskov, Sol. Syst. Res. 44, 202 (2010). 10.1134/S0038094610030044
2. J. D. Bernal and R. H. Fowler, J. Chem. Phys. 1, 515 (1933). 10.1063/1.1749327
3. S. J. Singer and C. Knight, Adv. Chem. Phys. 147, 1 (2011). 10.1002/9781118135242
4. E. Sanz, C. Vega, J. L. F. Abascal, and L. G. MacDowell, Phys. Rev. Lett. 92, 255701 (2004). 10.1103/PhysRevLett.92.255701
5. J. L. F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005). 10.1063/1.2121687
6. C. McBride, E. G. Noya, J. L. Aragones, M. Conde, and C. Vega, Phys. Chem. Chem. Phys. 14, 10140 (2012). 10.1039/c2cp40962c
7. S. Habershon and D. E. Manolopoulos, Phys. Chem. Chem. Phys. 13, 19714 (2011). 10.1039/c1cp21520e
8. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983). 10.1063/1.445869
9. C. McBride, C. Vega, E. G. Noya, R. Ramírez, and L. M. Sesé, J. Chem. Phys. 131, 024506 (2009). 10.1063/1.3175694
10. S. Habershon, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 131, 024501 (2009). 10.1063/1.3167790
11. C. Vega, E. Sanz, J. L. F. Abascal, and E. G. Noya, J. Phys.: Condens. Matter 20, 153101 (2008). 10.1088/0953-8984/20/15/153101
12. V. Buch, P. Sandler, and J. Sadlej, J. Chem. Phys. 102, 8641 (1998). 10.1021/jp980866f
13. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
14. J. Wang, G. Román-Pérez, J. M. Soler, E. Artacho, and M.-V. Fernández-Serra, J. Chem. Phys. 134, 024516 (2011). 10.1063/1.3521268
15. B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011). 10.1103/PhysRevLett.107.185701
16. G. P. Srivastava, The Physics of Phonons (Adam Hilger, Bristol, 1990).
17. B. Pamuk, J. M. Soler, R. Ramírez, C. P. Herrero, P. W. Stephens, P. B. Allen, and M.-V. Fernández-Serra, Phys. Rev. Lett. 108, 193003 (2012). 10.1103/PhysRevLett.108.193003
18. H. Tanaka, J. Mol. Liq. 90, 323 (2001). 10.1016/S0167-7322(01)00136-2
19. J. S. Tse, V. P. Shpakov, and V. R. Belosludov, J. Chem. Phys. 111, 11111 (1999). 10.1063/1.480470
20. J. Tse, D. D. Klug, C. A. Tulk, I. P. Swainson, E. C. Svensson, C.-K. Loong, V. P. Shpakov, V. R. Belosludov, R. V. Belosludov, and Y. Kawazoe, Nature 400, 647 (1999). 10.1038/23216
21. K. Umemoto, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Chem. Phys. Lett. 499, 236 (2010). 10.1016/j.cplett.2010.09.065
22. R. Ramírez, N. Neuerburg, M.-V. Fernández-Serra, and C. P. Herrero, J. Chem. Phys. 137, 044502 (2012). 10.1063/1.4737862
23. Y. Koyama, H. Tanaka, G. Gao, and X. C. Zeng, J. Chem. Phys. 121, 7926 (2004). 10.1063/1.1801272
24. J. C. Noya, C. P. Herrero, and R. Ramírez, Phys. Rev. B 56, 237 (1997). 10.1103/PhysRevB.56.237
25. C. P. Herrero and R. Ramírez, Phys. Rev. B 63, 024103 (2000). 10.1103/PhysRevB.63.024103
26. C. P. Herrero and R. Ramírez, Phys. Rev. B 71, 174111 (2005). 10.1103/PhysRevB.71.174111
27. L. Pauling, J. Am. Chem. Soc. 57, 2680 (1935). 10.1021/ja01315a102
28. G. Kresse, J. Furthmüller, and J. Hafner, Europhys. Lett. 32, 729 (1995). 10.1209/0295-5075/32/9/005
29. D. Alfè, G. D. Price, and M. J. Gillan, Phys. Rev. B 64, 045123 (2001). 10.1103/PhysRevB.64.045123
30. G. Venkataraman and V. C. Sahni, Rev. Mod. Phys. 42, 409 (1970). 10.1103/RevModPhys.42.409
31. J. K. Johnson, J. A. Zollweg, and K. E. Gubbins, Mol. Phys. 78, 591 (1993). 10.1080/00268979300100411
32. J. A. Hayward and J. R. Reimers, J. Chem. Phys. 106, 1518 (1997). 10.1063/1.473300
33. B. Kamb, W. C. Hamilton, S. J. LaPlaca, and A. Prakash, J. Chem. Phys. 55, 1934 (1971). 10.1063/1.1676331
34. C. Lobban, J. L. Finney, and W. F. Kuhs, J. Chem. Phys. 112, 7169 (2000). 10.1063/1.481282
35. L. G. MacDowell, E. Sanz, C. Vega, and J. L. F. Abascal, J. Chem. Phys. 121, 10145 (2004). 10.1063/1.1808693
36. R. Ramírez and C. P. Herrero, J. Chem. Phys. 133, 144511 (2010). 10.1063/1.3503764
37. S. Habershon and D. E. Manolopoulos, J. Chem. Phys. 135, 224111 (2011). 10.1063/1.3666011
38. B. A. Berg and W. Yang, J. Chem. Phys. 127, 224502 (2007). 10.1063/1.2800002