摘要
采用分子动力学与量子力学相结合(MD/QM)的方法,模拟了C_n(n=20、60、80、180)富勒稀分子的对径压缩过程,获得了各种富勒稀分子的系统能量-变形曲线、载荷-变形曲线、最大承受载荷、失效应变和压缩刚度等性能数据。研究结果表明,碳富勒稀分子具有出色的压缩力学性能,幻数n较大的富勒稀分子的最大承受载荷和压缩刚度也较大,但失效应变较小。
By use of the molecular dynamics and quantum mechanics combined method (MD/QM method), the mechanical characters of compressed C_n (n=20、60、80、180) fullerene molecules are investigated. Some interesting results, such as system-energy-strain curves, loading-strain curves, maximal support loading, invalidation strain, and stiffness for the fullerene molecules above, are obtained. According to these calculated results, differences of the mechanical characters of compressed C_(20), C_(60), C_(80) and C_(180) mo...
