Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations

被引：197

作者：

Chroneos, Alexander ^{[1
]}

Parfitt, David ^{[1
]}

Kilner, John A. ^{[1
]}

Grimes, Robin W. ^{[1
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England

来源：

JOURNAL OF MATERIALS CHEMISTRY | 2010年 / 20卷 / 02期

基金：

英国工程与自然科学研究理事会;

关键词：

TRANSPORT-PROPERTIES; COMPUTER-SIMULATION; CATHODE MATERIALS; DEFECT CHEMISTRY; SINGLE-CRYSTALS; OXIDES; LA2-XSRXCUO4-DELTA; LA2-XSRXNIO4+DELTA; NONSTOICHIOMETRY; DIFFRACTION;

D O I：

10.1039/b917118e

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：

Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La2NiO4+delta. We predict an interstitialcy mechanism with an activation energy of migration of 0.51 eV in the temperature range 800-1100 K. The simulations are consistent with the most recent experiments. The prevalence of oxygen diffusion in the a-b plane accounts for the anisotropy observed in measurements of diffusivity in tetragonal La2NiO4+delta.

引用

页码：266 / 270

页数：5

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