NOVEL HIGH-PRESSURE PHASE OF SILICA

被引：43

作者：

TSE, JS ^{[1
]}

KLUG, DD ^{[1
]}

LEPAGE, Y ^{[1
]}

机构：

[1] NATL RES COUNCIL CANADA, INST ENVIRONM CHEM, OTTAWA K1A 0R6, ONTARIO, CANADA

来源：

PHYSICAL REVIEW LETTERS | 1992年 / 69卷 / 25期

关键词：

D O I：

10.1103/PhysRevLett.69.3647

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A transformation from a disordered to an ordered structure of silica has been observed from molecular dynamics calculations at about 1 Mbar. The packing of this high density phase is unique and may be important to other oxide structures. This new structure is monoclinic and is built from entirely sixfold coordinated SiO6 octahedra arranged in alternating slabs of alpha-PbO2-type structure where the octahedra share two edges inside the slab and three edges at the boundary. The new phase is energetically more stable than the previously predicted cubic Pa3 structure but is comparable to the orthorhombic CaCl2 structure and therefore may likely coexist.

引用

页码：3647 / 3649

页数：3

共 25 条

[11] COMPUTER DERIVATION OF THE SYMMETRY ELEMENTS IMPLIED IN A STRUCTURE DESCRIPTION [J].

LEPAGE, Y .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1987, 20 :264-269

[12] MISSYM-1.1 - A FLEXIBLE NEW RELEASE [J].

LEPAGE, Y .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1988, 21 :983-984

[13] FLUORITE ISOTYPE OF SNO2 AND A NEW MODIFICATION OF TIO2 - IMPLICATIONS FOR EARTHS LOWER MANTLE [J].

LIU, LG .

SCIENCE, 1978, 199 (4327) :422-425

[14]

MATSUI Y, IN PRESS HIGH PRESSU

[15]

MATSUI Y, 1988, ADV PHYSICAL GEOCHEM, V7, P129

[16] A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS METHODS [J].

NOSE, S .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (01) :511-519

[17]

PARK KT, 1988, NATURE, V336, P670, DOI 10.1038/336670a0

[18] THE STRUCTURE AND DYNAMICS OF SILICA POLYMORPHS USING A 2-BODY EFFECTIVE POTENTIAL MODEL [J].

TSE, JS ;

KLUG, DD .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (12) :9176-9185

[19] HIGH-PRESSURE DENSIFICATION OF AMORPHOUS SILICA [J].

TSE, JS ;

KLUG, DD ;

LEPAGE, Y .

PHYSICAL REVIEW B, 1992, 46 (10) :5933-5938

[20] MECHANICAL INSTABILITY OF ALPHA-QUARTZ - A MOLECULAR-DYNAMICS STUDY [J].

TSE, JS ;

KLUG, DD .

PHYSICAL REVIEW LETTERS, 1991, 67 (25) :3559-3562

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