Effects of interfacial bonding in the Si-carbon nanotube nanocomposite: A molecular dynamics approach

Title
Effects of interfacial bonding in the Si-carbon nanotube nanocomposite: A molecular dynamics approach
Authors
김병현이광렬정용채이준근
Issue Date
2012-08
Publisher
Journal of applied physics
Citation
VOL 112, NO 4, 044312-1-044312-4
Abstract
We investigated the effects of interfacial bonding on the mechanical properties in the Si-carbon nanotube (CNT) nanocomposite by a molecular dynamics approach. To describe the system appropriately, we used a hybrid potential that includes Tersoff, AIREBO (adaptive intermolecular reactive empirical bond order), and Lennard–Jones potentials. With increasing bonding strength at the interface of Si matrix and CNT, toughness as well as Young’s modulus and maximum strength increased steadily. CNT pull-out and load transfer on the strong CNT were identified as the main mechanisms for the enhanced properties. At optimum bonding, crack tip was deflected around CNT and the fracture proceeded in plastic mode through Si matrix owing to the strong reinforcement of CNT, and resulted in a further enhancement of toughness. At maximum bonding, however, only load transfer is operative and the fracture returned to brittle mode. We concluded that a strong interface as long as the CNT maintains its structural integrity is desirable to realize the optimum result.
URI
http://pubs.kist.re.kr/handle/201004/43873
ISSN
00218979
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KIST Publication > Article
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