Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations

被引：175

作者：

Cormack, AN ^{[1
]}

Du, J ^{[1
]}

Zeitler, TR ^{[1
]}

机构：

[1] Alfred Univ, New York State Coll Ceram, Sch Ceram Engn & Mat Sci, Alfred, NY 14802 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2002年 / 4卷 / 14期

关键词：

D O I：

10.1039/b201721k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The application of the molecular dynamics computer simulation technique to the problem of elucidating alkali ion migration mechanisms in alkali silicate glasses is reviewed. Some new results are presented that help to clarify the processes and their timing. In particular, it is shown that alkali ions jump into empty sites; that is, the mechanisms owe more in character to their crystalline vacancy counterpart rather than their interstitial cousins.

引用

页码：3193 / 3197

页数：5

共 50 条

[1] Sodium ion migration mechanisms in silicate glasses probed by molecular dynamics simulations
Cormack, AN
Du, J
Zeitler, TR
JOURNAL OF NON-CRYSTALLINE SOLIDS, 2003, 323 (1-3) : 147 - 154
[2] Contributions to the mixed-alkali effect in molecular dynamics simulations of alkali silicate glasses
Lammert, H
Heuer, A
PHYSICAL REVIEW B, 2005, 72 (21)
[3] Molecular dynamics simulations of silicate glasses
Cormack, AN
COMPUTATIONAL MATERIALS SCIENCE, 2003, 187 : 321 - 333
[4] Molecular dynamics simulations of silicate glasses and melts
Cormack, AN
Yuan, X
Park, B
GLASS PHYSICS AND CHEMISTRY, 2001, 27 (01) : 28 - 36
[5] Molecular dynamics computer simulations of silicate glasses
Cormack, AN
MICROSCOPIC PROPERTIES AND PROCESSES IN MINERALS, 1999, 543 : 577 - 593
[6] Molecular Dynamics Simulations of Silicate Glasses and Melts
A. N. Cormack
X. Yuan
B. Park
Glass Physics and Chemistry, 2001, 27 : 28 - 36
[7] Molecular dynamics simulations of structural changes in mixed alkali (Li-K) silicate glasses
Park, B
Cormack, AN
JOURNAL OF NON-CRYSTALLINE SOLIDS, 1999, 255 (01) : 112 - 121
[8] Molecular dynamics simulations of silicate glasses and glass surfaces
Garofalini, SH
MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES, 2001, 42 : 131 - 168
[9] Sodium migration pathways in multicomponent silicate glasses: Car-Parrinello molecular dynamics simulations
Tilocca, Antonio
JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (01):
[10] Molecular dynamics study of the mixed alkali effect in silicate glasses
Indian Inst of Science, Bangalore, India
J Non Cryst Solids, 1-2 (157-174):

← 1 2 3 4 5 →