Water under pressure

被引：144

作者：

Schwegler, E ^{[1
]}

Galli, G ^{[1
]}

Gygi, F ^{[1
]}

机构：

[1] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA

来源：

PHYSICAL REVIEW LETTERS | 2000年 / 84卷 / 11期

关键词：

D O I：

10.1103/PhysRevLett.84.2429

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Water under pressure is investigated by first principles molecular dynamics, with a focus on the changes in hydrogen bonding and the oxygen network in the nondissociative regime. At a pressure of 10 GPa and a temperature of 600 K, which is close to the freezing point, no appreciable molecular dissociation is observed in the simulations. However, the structure of water is substantially altered from that at ambient conditions. The liquid exhibits a much larger coordination of oxygen atoms, an essential weakening of hydrogen bonding, and sizable changes in the density of electronic states close to the Fermi level. Our results provide new structural data for direct comparison with future experiments.

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页码：2429 / 2432

页数：4

相关论文

共 25 条

[1] Tunnelling and zero-point motion in high-pressure ice [J].

Benoit, M ;

Marx, D ;

Parrinello, M .

NATURE, 1998, 392 (6673) :258-261

[2] Local structural heterogeneities in liquid water under pressure [J].

Canpolat, M ;

Starr, FW ;

Scala, A ;

Sadr-Lahijany, MR ;

Mishima, O ;

Havlin, S ;

Stanley, HE .

CHEMICAL PHYSICS LETTERS, 1998, 294 (1-3) :9-12

[3] Superionic and metallic states of water and ammonia at giant planet conditions [J].

Cavazzoni, C ;

Chiarotti, GL ;

Scandolo, S ;

Tosatti, E ;

Bernasconi, M ;

Parrinello, M .

SCIENCE, 1999, 283 (5398) :44-46

[4] A NEUTRON-DIFFRACTION STUDY OF THE STRUCTURE OF EVAPORATED AMORPHOUS-GERMANIUM [J].

ETHERINGTON, G ;

WRIGHT, AC ;

WENZEL, JT ;

DORE, JC ;

CLARKE, JH ;

SINCLAIR, RN .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 1982, 48 (2-3) :265-289

[5] THERMAL EXPANSIVITY, BULK MODULUS, AND MELTING CURVE OF H2O-ICE VII TO 20 GPA [J].

FEI, YW ;

MAO, HK ;

HEMLEY, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (07) :5369-5373

[6] Simulating water and the molecules of life [J].

Gerstein, M ;

Levitt, M .

SCIENTIFIC AMERICAN, 1998, 279 (05) :100-105

[7] Quantum effects in simulated water by the Feynman-Hibbs approach [J].

Guillot, B ;

Guissani, Y .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (24) :10162-10174

[8] H2O hydrogen bonding in density-functional theory [J].

Hamann, DR .

PHYSICAL REVIEW B, 1997, 55 (16) :10157-10160

[9]

HAMANN SD, 1974, MODERN ASPECTS ELECT, V9

[10] SPONTANEOUS RAMAN-SCATTERING FROM SHOCKED WATER [J].

HOLMES, NC ;

NELLIS, WJ ;

GRAHAM, WB ;

WALRAFEN, GE .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2433-2436