Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes

被引：10

作者：

Ng, T. Y. ^{[1
]}

Yeak, S. H. ^{[1
]}

Liew, K. M. ^{[2
]}

机构：

[1] Nanyang Technol Univ, Sch Mech & Aerosp Engn, Singapore 639798, Singapore

[2] City Univ Hong Kong, Dept Bldg & Construct, Kowloon, Hong Kong, Peoples R China

来源：

NANOTECHNOLOGY | 2008年 / 19卷 / 05期

关键词：

D O I：

10.1088/0957-4484/19/05/055702

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond order potential, the long-range Lennard-Jones potential as well as the quantum-mechanical DFT derived forces. A density of point algorithm is also developed to track all interatomic distances in the system, and to activate and establish the DFT and handshaking regions. Through parallel computing, this multiscale method is used here to study the dynamic behavior of single-walled carbon nanotubes (SWCNTs) under asymmetrical axial compression. The detection of sideways buckling due to the asymmetrical axial compression is reported and discussed. It is noted from this study on SWCNTs that the MD results may be stiffer compared to those with electron density considerations, i. e. first-principle ab initio methods.

引用

页数：9

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