A Molecular Dynamics Simulation of Lithium Fluoride: Volume Phase and Nanosized Particle

被引：5

作者：

Andreev, O. L. ^{[1
]}

Raskovalov, A. A. ^{[2
]}

Larin, A. V. ^{[2
]}

机构：

[1] Russian Acad Sci, Ural Div, Inst High Temp Electrochem, Ekaterinburg 620219, Russia

[2] Ural State Univ, Ekaterinburg 620083, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2010年 / 84卷 / 01期

关键词：

SOLID ELECTROLYTES; IONIC-CONDUCTIVITY;

D O I：

10.1134/S0036024410010103

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 PC GAMESS package was used to obtain interionic pair potentials for lithium fluoride. A molecular dynamics simulation of the volume phase and nanosized LiF particle was performed. The temperatures of fusion and self-diffusion coefficients of the volume phase and lithium fluoride nanoparticle were found; for the volume phase, they were close to the experimental data. The temperature of fusion of a particle similar to 2 angstrom in diameter decreased by similar to 600 K. The possibility of a considerable increase in ionic conductivity over the temperature range 520-1122 K was demonstrated for nanosized LiF.

引用

页码：48 / 52

页数：5

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