Ionic conduction in Na+-β-alumina studied by molecular dynamics simulation

被引：27

作者：

Beckers, JVL ^{[1
]}

van der Bent, KJ ^{[1
]}

de Leeuw, SW ^{[1
]}

机构：

[1] Delft Univ Technol, Dept Appl Phys, NL-2600 GA Delft, Netherlands

来源：

SOLID STATE IONICS | 2000年 / 133卷 / 3-4期

关键词：

beta-alumina; molecular dynamics; ionic conduction;

D O I：

10.1016/S0167-2738(00)00685-8

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 structure and dynamics of the fast-ionic conductor Na+-beta -alumina are studied by classical molecular dynamics simulation. Four differentcompounds are simulated: stoichiometric-, non-stoichiometric- and two Mg-stabilised beta -aluminas. The Beevers-Ross (BR)-site is the most stable position for stoichiometric Na+ ions in the conduction plane. Excess Na+ ions are found to occupy positions that are slightly off-center from the aBR lattice site. This shifted aBR, or A-site, occupation is associated with a reconstruction of three ions and a neighbouring BR vacancy. Interstitial oxygens in the conduction plane stabilise the A-site by creating permanent BR vacancies. The diffusion coefficients and conductivities as a function of temperature display close to Arrhenius behaviour. Results are in agreement with experiment for the 300-900 K regime. We find a tendency for an increasing apparent activation energy at higher temperatures. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：217 / 231

页数：15

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