Lithiation induced corrosive fracture in defective carbon nanotubes

被引:23
|
作者
Huang, Xu [1 ]
Yang, Hui [1 ]
Liang, Wentao [1 ]
Raju, Muralikrishna [2 ]
Terrones, Mauricio [3 ]
Crespi, Vincent H. [3 ]
van Duin, Adri C. T. [2 ]
Zhang, Sulin [1 ]
机构
[1] Penn State Univ, Dept Engn Sci & Mech, University Pk, PA 16802 USA
[2] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA
[3] Penn State Univ, Dept Phys, University Pk, PA 16802 USA
基金
美国国家科学基金会;
关键词
REACTIVE FORCE-FIELD; LITHIUM STORAGE; INSERTION; CAPACITY; STRENGTH;
D O I
10.1063/1.4824418
中图分类号
O59 [应用物理学];
学科分类号
摘要
We perform molecular dynamics simulations to elucidate lithiation induced fracture mechanisms of defective single-walled carbon nanotubes (SWCNTs). Our simulations reveal that variations of defect size and lithium concentration set two distinct fracture modes of the SWCNTs upon uniaxial stretch: abrupt and retarded fracture. Abrupt fracture either involves spontaneous lithium weakening of the propagating crack tip or is absent of lithium participation, while retarded fracture features a "wait-and-go" crack extension process in which the crack tip periodically arrests and waits to be weakened by diffusing lithium before extension resumes. Our study sheds light on the rational design of high-performance CNT-based electrodes. (C) 2013 AIP Publishing LLC.
引用
收藏
页数:4
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