Ar掺杂碳纳米豆荚的压缩与拉伸力学特性

Compressive and tensile properties of Ar-doped carbon nano-peapods

以C60富勒烯外部、C60富勒烯内部以及C60富勒烯内/外同时掺杂不同数量Ar原子的碳纳米豆荚为研究对象,采用分子动力学方法,模拟了这些碳纳米豆荚的压缩与拉伸过程,讨论了Ar掺杂形式、Ar掺杂量对纳米豆荚压缩与拉伸力学特性的影响。研究表明,Ar掺杂后,碳纳米豆荚的压缩力学特性有所改善,且Ar掺杂量多的压缩力学特性越好;C60富勒烯内部、外部同时掺杂Ar原子的纳米豆荚的承压能力最好,其次是C60富勒烯内部掺杂纳米豆荚,再次是C60富勒烯外部掺杂纳米豆荚;Ar掺杂形式、掺杂量对纳米豆荚的拉伸力学特性无显著影响。

The compressive and tensile properties of the carbon nano-peapods that are doped with Ar atoms outside,inside,or both outside and inside its C60 fullerenes are investigated by the MD（molecular dynamics） method.According to the calculated results the effects of the Ar-doped type and amount on the mechanical properties of the nano-peapod was discussed systematically.It is shown that：（1）the Ar-doped nano-peapods have better compression-support capability than the undoped one and the more Ar atoms are doped,the better the compressive properties are.（2）when the same amount of Ar atoms are doped,the nano-peapod with Ar-atoms doped both outside and inside the C60 fullerenes has the best compressive properties and the one doped only outside the C60 fullerenes has the worst compressive properties.（3）the Ar-doped type and amount seem to have little effect on the tensile properties of these investigated Ar-doped carbon nano-peapods.