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论文类型：期刊论文

发表时间：2009-07-29

发表刊物：JOURNAL OF PHYSICS-CONDENSED MATTER

收录刊物：SCIE、EI、PubMed、Scopus

卷号：21

期号：30

页面范围：305301

ISSN号：0953-8984

摘要：The buckling behavior of single-walled carbon nanotubes completely filled with copper atoms under uniaxial compression is investigated using molecular dynamics simulations and compared with that modeled by continuum mechanics. The effects of geometrical characteristics, i. e. tube length, radius and chirality, on buckling deformations are explored separately. Results show that the behavior of encapsulated tubes is more complicated than that of empty ones due to the accommodation of the internal metal atoms. There are both similarities and differences between the results obtained by the molecular dynamics method and continuum mechanics. For a group of completely filled (10, 10) tubes with different length, the dependence of the critical strain on the tube length can be roughly divided into four different linear stages and is accompanied by a transition of the buckling mode from local to global. It is the competition between the evolution of the structure of metal atoms and the variation of the tube length that determines the critical strain. There exists a rather wide range of tube radii within which the critical strain has a weak dependence on tube radius, which differs from the observation for empty tubes. As compared with a zigzag tube of the same length and radius, an armchair tube has a lower critical strain but can be easily strengthened with the incorporation of internal metal atoms.