Ab initio simulation of the ice II structure (original) (raw)
Research Article| August 22 2003
Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, Gower Street, London WC1E 6BT, United Kingdom
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Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, Gower Street, London WC1E 6BT, United Kingdom
Search for other works by this author on:
Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, Gower Street, London WC1E 6BT, United Kingdom
Search for other works by this author on:
Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, Gower Street, London WC1E 6BT, United Kingdom
Search for other works by this author on:
J. Chem. Phys. 119, 4567–4572 (2003)
We have carried out ab initio simulations on the high-pressure polymorph of solid water, ice II, a phase for which there is a surprising lack of experimental data. We report our calculated third-order Birch–Murnaghan equation of state for ice II: the zero pressure and temperature density, ρ0=1240.27±0.62 kg m−3, bulk modulus, K0=16.18±0.12 GPa, with the first pressure derivative of the bulk modulus, K0′, fixed equal to 6.0. These parameters, the unit cell dimensions, and the atomic positions are in good agreement with experimental values. We also describe the way in which the change in unit cell volume is accommodated within the structure, primarily by contraction of the distance between neighboring hexagonal tubes—the principal structural element of ice II. This is in agreement with existing experimental data.
REFERENCES
V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, Oxford, 1999).
T. V. Johnson, in Solar System Ices, edited by B. Schmitt, C. de Bergh, and M. Festou (Kluwer Academic, Dordrecht, 1998).
W. B.
Kamb
,
Acta Crystallogr.
17
,
1437
(
1964
).
E. D.
Finch
,
S. W.
Rabindeau
,
R. G.
Wenzel
, and
N. G.
Nereson
,
J. Chem. Phys.
49
,
4361
(
1971
).
W. B.
Kamb
,
W. C.
Hamilton
,
S. J.
La Placa
, and
A.
Prakash
,
J. Chem. Phys.
55
,
1934
(
1971
).
G. P.
Arnold
,
R. G.
Wenzel
,
S. W.
Rabideau
,
N. G.
Nereson
, and
A. L.
Bowman
,
J. Chem. Phys.
55
,
589
(
1971
).
J. D.
Londono
,
J. L.
Finney
, and
W. F.
Kuhs
,
J. Chem. Phys.
97
,
547
(
1992
).
C.
Lobban
,
J. L.
Finney
, and
W. F.
Kuhs
,
J. Chem. Phys.
117
,
3928
(
2002
);
C. Lobban, Ph.D. thesis, University of London, 1998.
R. E.
Gagnon
,
H.
Kiefte
,
M. J.
Clouter
, and
E.
Whalley
,
J. Chem. Phys.
92
,
1909
(
1990
).
N. N.
Sirota
and
T. B.
Bizhigitov
,
Dokl. Akad. Nauk SSSR
297
,
1112
(
1987
).
N. N.
Sirota
and
T. B.
Bizhigitov
,
Cryst. Res. Technol.
23
,
595
(
1988
).
N. N.
Sirota
and
K. T.
Zhapparov
,
Dokl. Akad. Nauk SSSR
334
,
577
(
1994
).
O.
Mishima
,
L. D.
Calvert
, and
E.
Whalley
,
Nature (London)
310
,
393
(
1984
).
O.
Mishima
,
Nature (London)
384
,
546
(
1996
).
S. L.
Dong
,
Y.
Wang
,
A. I.
Kolesnikov
, and
J. C.
Li
,
J. Chem. Phys.
109
,
235
(
1998
).
E. A.
Zheligovskaya
,
G. G.
Malenkov
, and
A. A.
Averkiev
,
Zh. Strukt. Khim.
42
,
10
(
2001
).
L. A.
Báez
and
P.
Clancy
,
J. Chem. Phys.
103
,
9744
(
1995
).
P.
Hohenberg
and
W.
Kohn
,
Phys. Rev.
136
,
B864
(
1964
);
W.
Kohn
and
L. J.
Sham
,
Phys. Rev.
140
,
A1133
(
1965
).
J. P. Perdew, in Electronic Structure of Solids, edited by P. Zeische and H. Eschrig (Akademie, Berlin, 1991), p. 11;
J. P.
Perdew
and
Y.
Wang
,
Phys. Rev. B
45
,
13244
(
1992
).
S.
Tsuzuki
and
H. P.
Lüthi
,
J. Chem. Phys.
114
,
3949
(
2001
).
A. D.
Fortes
,
I. G.
Wood
,
J. P.
Brodholt
, and
L.
Vočadlo
,
J. Chem. Phys.
118
,
5987
(
2003
).
A. D.
Fortes
,
J. P.
Brodholt
,
I. G.
Wood
,
L.
Vočadlo
, and
H. D. B.
Jenkins
,
J. Chem. Phys.
115
,
7006
(
2001
).
A. D.
Fortes
,
I. G.
Wood
,
J. P.
Brodholt
, and
L.
Vočadlo
,
Icarus
162
,
59
(
2003
).
D.
Vanderbilt
,
Phys. Rev. B
41
,
7892
(
1990
).
G.
Kresse
and
J.
Furthmüller
,
Phys. Rev. B
54
,
11169
(
1996
).
H. J.
Monkhorst
and
J. D.
Pack
,
Phys. Rev. B
13
,
5188
(
1976
).
F.
Birch
,
J. Geophys. Res.
57
,
227
(
1952
).
G. Cruz
León
,
S. Rodrı́guez
Romo
, and
V.
Tchijov
,
J. Phys. Chem. Solids
63
,
843
(
2002
).
T. B. Bizhigitov. Ph.D. thesis, Moscow, 1987.
T. M.
Proctor
,
J. Acoust. Soc. Am.
39
,
972
(
1966
).
G.
Dantl
,
Phys. Condens. Matt.
7
,
390
(
1968
).
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© 2003 American Institute of Physics.
2003
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