Order-disorder phase boundary between ice VII and VIII obtained by first principles

Chemical Physics Letters

Volumn 499, Issue 4-6, 2010, Pages 236-240

  Umemoto, Koichiro ^a   Wentzcovitch, Renata M ^b   De Gironcoli, Stefano ^c   Baroni, Stefano ^c  

^a UNIVERSITY OF MINNESOTA   (United States)

^b University of Minnesota   (United States)

^c DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CLAPEYRON SLOPE; EQUATION OF STATE; FIRST-PRINCIPLES; HYDROGEN BONDED SYSTEMS; ISOTOPE EFFECT; LOW PRESSURES; ORDER-DISORDER; SUPER CELL; TUNNELING EFFECTS; VIBRATIONAL EFFECTS;

EQUATIONS OF STATE; ISOTOPES; PHASE BOUNDARIES;

ICE;

EID: 77958100706     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.09.065     Document Type: Article

References (42)

1. V.F. Petrenko, and R.W. Whitworth Physics of Ice 1999 Oxford University Press Oxford
2. Y. Tajima, T. Matsuo, and H. Suga Nature 299 1982 810
3. J.D. Londono, W.F. Kuhs, and J.L. Finney J. Chem. Phys. 98 1993 4878
4. W.F. Kuhs, J.L. Finney, C. Vettier, and D.V. Bliss J. Chem. Phys. 81 1984 3612
5. C.G. Salzmann Science 311 2006 1758
6. C.G. Salzmann, P.G. Radaelli, E. Mayer, and J.L. Finney Phys. Rev. Lett. 103 2009 105701
7. K. Umemoto, and R.M. Wentzcovitch Phys. Rev. B 69 2004 180103
8. K. Umemoto, and R.M. Wentzcovitch Phys. Rev. B 71 2005 012102
9. Ph. Pruzan J. Mol. Struct. 322 1994 279
10. Ph. Pruzan J. Phys. Chem. B 101 1997 6230
11. M. Song, H. Yamawaki, H. Fujihisa, M. Sakashita, and K. Aoki Phys. Rev. B 68 2003 014106
12. E. Sanz, C. Vega, J.L.F. Abascal, and L.G. MacDowell Phys. Rev. Lett. 92 2004 255701
13. L. Pauling J. Am. Chem. Soc. 57 1935 2680
14. R. Howe, and R.W. Whitwhorth J. Chem. Phys 86 1987 6443
15. W.L. Jorgensen J. Chem. Phys. 79 1983 926
16. S.J. Singer Phys. Rev. Lett. 94 2005 135701
17. C. Knight Phys. Rev. E 73 2006 056113
18. J.L. Kuo, and M.L. Klein J. Phys. Chem. B 108 2004 19634
19. J.L. Kuo Phys. Chem. Chem. Phys. 7 2005 3733
20. J. Lekner Physica B 240 1997 263
21. D. Wallace Thermodynamics of Crystals 1972 Wiley New York
22. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
23. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865; Erratum. Phys. Rev. Lett. 78 (1996) 1396.
24. R.M. Wentzcovitch Phys. Rev. B 44 1991 2358
25. R.M. Wentzcovitch, J.L. Martins, and G.D. Price Phys. Rev. Lett. 70 1993 3947
26. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni Phys. Rev. B 43 1991 7231
27. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi Rev. Mod. Phys. 73 2001 515
28. R.J. Hemley Nature 330 1987 737
29. E. Wolanin Phys. Rev. B 56 1997 5781
30. P. Loubeyre Nature 397 1999 503
31. M. Somayazulu J. Chem. Phys. 128 2008 064150
32. E. Sugimura Phys. Rev. B 77 2008 214103
33. A.F. Goncharov, V.V. Struzhkin, H.K. Mao, and R.J. Hemley Phys. Rev. Lett. 83 1999 1998
34. J. Hama, and K. Suito Phys. Lett. A 187 1994 346
35. C.S. Zha J. Chem. Phys. 126 2007 074506
36. M. Benoit, D. Marx, and M. Parrinello Nature 392 1998 258
37. M. Bernasconi, P.L. Silvestrelli, and M. Parrinello Phys. Rev. Lett. 81 1998 1235
38. A.D. Becke Phys. Rev. A 38 1988 3098
39. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
40. M.E. Fisher, and M.N. Barber Phys. Rev. Lett. 28 1972 1516
41. E.E. Dahlke, and D.G. Truhlar J. Phys. Chem. B 109 2005 15677
42. P. Giannozzi et al., J. Phys.: Condens. Matter 21 (2009) 395502. http://www.quantum-espresso.org.