Pressure-induced structural changes in liquid SiO2 from ab initio simulations -: art. no. 245504

被引：88

作者：

Trave, A ^{[1
]}

Tangney, P

Scandolo, S

Pasquarello, A

Car, R

机构：

[1] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[2] Princeton Univ, Princeton Mat Inst, Princeton, NJ 08544 USA

[3] Princeton Univ, Dept Geosci, Princeton, NJ 08544 USA

[4] SISSA, I-34014 Trieste, Italy

[5] INFM Democritos, Natl Simulat Ctr, I-34014 Trieste, Italy

[6] Ecole Polytech Fed Lausanne, Inst Theorie Phenomenes Phys, CH-1015 Lausanne, Switzerland

[7] IRRMA, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 89卷 / 24期

关键词：

D O I：

10.1103/PhysRevLett.89.245504

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

First-principles molecular dynamics simulations at constant pressure have been used to investigate the mechanisms of compression of liquid SiO(2). Liquid SiO(2) is found to become denser than quartz at a pressure of about 6 GPa, in agreement with extrapolations of lower pressure experimental data. The high compressibility of the liquid is traced to medium-range changes in the topology of the atomic network. These changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.

引用

页数：4

共 50 条

[1] Ab initio simulations of the electrical and optical properties of shock-compressed SiO2 -: art. no. 165108
Laudernet, Y
Clérouin, J
Mazevet, S
[J]. PHYSICAL REVIEW B, 2004, 70 (16) : 1 - 5
[2] Pressure-induced structural and dynamical changes in liquid Si-an ab initio study
Delisle, A.
Gonzalez, D. J.
Stott, M. J.
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2006, 18 (15) : 3591 - 3605
[3] Pressure-induced structural change of liquid carbon:: Ab initio molecular-dynamics simulations
Harada, Akiko
Shimojo, Fuyuki
Hoshino, Kozo
[J]. JOURNAL OF NON-CRYSTALLINE SOLIDS, 2007, 353 (32-40) : 3519 - 3522
[4] Ab initio molecular dynamics study of the pressure-induced phase transformations in cristobalite -: art. no. 104106
Klug, DD
Rousseau, R
Uehara, K
Bernasconi, M
Le Page, Y
Tse, JS
[J]. PHYSICAL REVIEW B, 2001, 63 (10): : 1041061 - 1041065
[5] Pressure-induced structural transitions in MgH2 -: art. no. 175506
Vajeeston, P
Ravindran, P
Kjekshus, A
Fjellvåg, H
[J]. PHYSICAL REVIEW LETTERS, 2002, 89 (17)
[6] Pressure-induced structural changes in liquid cadmium telluride:: Ab initio molecular dynamics study
Miyata, Yasuhisa
Shimojo, Fuyuki
Aniya, Masaru
[J]. PHYSICAL REVIEW B, 2008, 77 (12):
[7] Ab initio simulation of pressure-induced low-energy excitations in amorphous silicon -: art. no. 155205
Durandurdu, M
Drabold, DA
[J]. PHYSICAL REVIEW B, 2002, 66 (15) : 1552051 - 1552055
[8] Pressure-induced structural change of liquid carbon studied by ab initio molecular-dynamics simulations
Harada, A
Shimojo, F
Hoshino, K
[J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2005, 74 (07) : 2017 - 2024
[9] Structural properties of molten silicates from ab initio molecular-dynamics simulations:: Comparison between CaO-Al2O3-SiO2 and SiO2 -: art. no. 224205
Benoit, M
Ispas, S
Tuckerman, ME
[J]. PHYSICAL REVIEW B, 2001, 64 (22)
[10] Dynamic structure factor of liquid and amorphous Ge from ab initio simulations -: art. no. 104205
Chai, JD
Stroud, D
Hafner, J
Kresse, G
[J]. PHYSICAL REVIEW B, 2003, 67 (10)

← 1 2 3 4 5 →