Tackling the problem of hydrogen bond order and disorder in ice

Physics and Chemistry of Ice

Volumn , Issue , 2007, Pages 329-338

  Knight, C ^a   Singer, S J ^a  

^a OHIO STATE UNIVERSITY   (United States)

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[No Author keywords available]

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EID: 84899858654     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: None     Document Type: Conference Paper

References (61)

1. V. F. Petrenko and R. W. Whitworth Physics of Ice; Oxford, 1999.
2. J. D. Bernal and R. H. Fowler J. Chem. Phys. 1933,1, 515.
3. S. Kawada J. Phys. Soc. Japan 1972, 32, 1442.
4. Y. Tajima, T. Matsuo, and H. Suga Nature 1982, 299, 810.
5. Y. Tajima, T. Matsuo, and H. Suga J. Phys. Chem. Solids 1984, 45, 1135.
6. T. Matsuo, Y. Tajima, and H. Suga J. Phys. Chem. Solids 1986, 47, 165.
7. T. Matsuo and H. Suga J. Phys., Colloq. mi, 48, 477.
8. A. J. Leadbetter, R. C. Ward, J. W. Clark, P. A. Tucker, T. Matsuo, and H. Suga J. Chem, Phys. 1985, 82, 424.
9. R. Howe and R, W. Whitworth J. Chem, Phys. 1989, 90, 4450.
10. C. M. B. Line and R. W. Whitworth J. Chem. Phys. 1996, 104, 10008.
11. S. M. Jackson, V. M. Nield, R. W. Whitworth, M. Oguro, and C. C. Wilson J. Phys. Chem. 1997, B101, 6142.
12. B. Kamb and A. Prakash Acta. Cryst. 1968, B24, 1317.
13. E. Whalley, J. B. R. Heath, and D. W. Davidson J. Chem. Phys. 1968, 48, 2362.
14. S. J. LaPlaca, W. C. Hamilton, B. Kamb, and A. Prakash Chem. Phys. 1973, 58, 567.
15. K. Nishibata and E. Whalley /. Chem, Phys. 1974, 60, 3189.
16. J. D. Londono, W. F. Kuhs, and J. L. Finney J. Chem. Phys. 1993, 98, 4878.
17. G. P. Johari, A. Lavergne, and E. Whalley I. Chem. Phys. 191'4, 61, 4292.
18. W. F. Kuhs, J. L. Finney, C. Vettier, and D. V. Bliss /. Chem. Phys. 1984, 81, 3612.
19. B. Kamb Science 1965,150, 205.
20. G. P. Johari and E. Whalley J. Chem. Phys. 1976, 64, 4484.
21. G. P. Johari and E. Whalley J. Chem. Phys. 1979, 70, 2094.
22. C. G. Salzmann, P. G. Radaelli, A. Hallbrucker, E. Mayer, and J. L. Finney Science 2006,311, 1758.
23. V. Buch, P. Sandler, and J. Sadlej J. Phys. Chem. 1998, B102, 8641.
24. M. J. Frisch et air, Gaussian 03, Revision C.02; Gaussian, Inc., Wallingford, CT, 2004.
25. CPMD, Copyright IBM Corp. 1990-2001, Copyright MPI fur Festkorperforschung Stuttgart 1997-2004.
26. G. Kresse and J. Hafner Phys. Rev. B 1993, 47, 558.
27. G. Kresse and J. Hafner Phys. Rev. B 1994, 49, 14251.
28. G. Kresse and J. Furthmuller Phys. Rev. B 1996, 54, 11169.
29. G. Kresse and J. Furthmuller Comput. Mat.Sci. 1996, 6, 15.
30. G. Kresse and J. Furthmuller Phys. Rev. 1996, 54, 11169.
31. S. McDonald, L. Ojamae, and S. J. Singer J. Phys. Chem, 1998, A102, 2824.
32. J.-L. Kuo, J. V. Coe, S. J. Singer, Y. B. Band, and L. Ojamae /. Chem, Phys. 2001,114, 2527.
33. S. D. Belair, J. S. Francisco, and S. J. Singer Phys. Rev. 2005, A71, 013204.
34. S. J. Singer, J.-L. Kuo, T. K. Hirsch, C. Knight, L. Ojamae, and M. L. Klein Phys. Rev. Lett. 2005,94, 135701.
35. C. Knight, S. J. Singer, J.-L. Kuo, T. K. Hirsch, L. P. Ojamae, and M. L. Klein Phys. Rev. 2006, E73, 056113.
36. C. Knight and S. J. Singer J. Phys. Chem. 2005, B109, 21040.
37. C. Knight and S. J. Singer/. Chem. Phys. 2006, 125, 64506.
38. These calculations were performed using the BLYP functional51,52, Troullier-Martins pseudopotentials61 on oxygens, and a lORy plane wave cut-off.
39. B. Kamb and S. J. L. Placa Trans. Am. Geophys. Union 1974, 56, 1202.
40. B. Kamb, A. Prakash, and C. Knobler Acta Ctyst. 1967, 22, 706.
41. C. Knight and S. J. Singer; Unpublished work.
42. C. Lobban, J. L. Finney, and W. F. Kuhs /. Chem. Phys. 2000,112, 7169.
43. I. Minagawa J. Phys. Soc. Japan 1981, 50, 3669.
44. B. Kamb In E. Whalley, S. J. Jones, and L. W. Gold, Eds., Physics and chemistry of ice, Symposium on the Physics and Chemistry of Ice, page 28, Ottawa, (1973). Royal Society of Canada.
45. J. F. Nagle In E. Whalley, S. J. Jones, and L. W. Gold, Eds., Physics and chemistry of ice, Symposium on the Physics and Chemistry of Ice, page 70, Ottawa, (1973). Royal Society of Canada.
46. R. Howe and R. W. Whitworth J. Chem. Phys. 1987, 86, 6443.
47. L. G. MacDowell, E. Sanz, C. Vega, and J. L. F. Abascal J. Chem. Phys. 2004, 121, 10145.
48. J. F. Nagle J. Math. Phys. 1966, 7, 1484.
49. Actually, Kamb uses VI ' to indicate a partially ordered phase, and VI" to denote the fully ordered form of ice-VI.
50. That is, the energy difference is comparable to Boltzmann's constant kg times 100K
51. A. D. Becke Phys. Rev. 1988, A38, 3098.
52. C. Lee, W. Yang, and R. G. Pair Phys. Rev. 1988, B37, 785.
53. R. Car and M. Parrinello Phys. Rev. Lett. 1985, 55, 2471.
54. J. P. Perdew and Y. Wang Phys. Rev. 1986, B33, R8800.
55. J. P. Perdew In P. Ziesche and H. Eschrig, Eds, Electronic Structure of Solids, '91, page 11, Berlin, 1991. Wissenschaftsbereich Theoretische Physik, Akademie Verlag.
56. J. P. Perdew and Y. Wang Phys. Rev. 1992, B45, 13244.
57. J.-L. Kuo and M. L. Klein J. Phys. Chem. 2004, B108, 19634.
58. K. Binder, Ed. Monte Carlo Methods in Statistical Physics, Vol. 7 of Topics in Current Physics; Springer: New York, 2nded., 1986.
59. A. Rahman andF. H. Stillinger J. Chem. Phys. 1972, 57, 4009.
60. H. Suga Thermochimica Acta 1997, 300, 117.
61. N. Troullier and J. L. Martins Phys. Rev. 1991, B43, 1993.