Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO4 cathode material

被引：41

作者：

Boulfelfel, S. E. ^{[2
]}

Seifert, G. ^{[1
]}

Leoni, S. ^{[1
]}

机构：

[1] Tech Univ Dresden, Inst Phys Chem, D-01062 Dresden, Germany

[2] SUNY Stony Brook, Dept Geosci, Stony Brook, NY 11794 USA

来源：

JOURNAL OF MATERIALS CHEMISTRY | 2011年 / 21卷 / 41期

关键词：

POSITIVE-ELECTRODE MATERIALS; MOLECULAR-DYNAMICS; LITHIUM BATTERIES; PHOSPHO-OLIVINES; SOLID-SOLUTIONS; ION DIFFUSION; TRANSITION; TRANSPORT; STORAGE; SIMULATION;

D O I：

10.1039/c1jm10725a

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：

We present a molecular dynamics study of Li+ jump frequencies in the olivine LiFePO4 cathode material. Besides the principal diffusion pathways along [010] we also find relevant particle motion along [001]. We produce a very detailed landscape of many-particle motion, consistent with the complex nature of the diffusion phenomenon. Patterns of Frenkel defect creation and migration are described in stoichiometric, defect-free LiFePO4 as well as in the presence of antisite defects. We stress the importance of many-particle Li hoppings to capture diffusion and transport processes in detail.

引用

页码：16365 / 16372

页数：8

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