An atomistic-based continuum theory for carbon nanotubes: analysis of fracture n

2020-02-11 02:16:00

based potential Continuum calculations atomistic

责任者: Zhang, P.;Jiang, H.;Huang, Y.;Geubelle, P.H.;Hwang, K.C. 单位: Dept. of Mech. & Ind. Eng., Illinois Univ., Urbana, IL, USA 来源出处: Journal of the Mechanics and Physics of Solids(J. Mech. Phys. Solids (UK)),2004/05/,52(5):977-98 摘要: Carbon nanotubes (CNTs) display unique properties and have many potential applications. Prior theoretical studies on CNTs are based on atomistic models such as empirical potential molecular dynamics (MD), tight-binding methods, or first-principles calculations. Here we develop an atomistic-based continuum theory for CNTs. The interatomic potential is directly incorporated into the continuum analysis through constitutive models. Such an approach involves no additional parameter fitting beyond those introduced in the interatomic potential. The atomistic-based continuum theory is then applied to study fracture nucleation in CNTs by modelling it as a bifurcation problem. The results agree well with the MD simulations 关键词: ab initio calculations;bifurcation;carbon nanotubes;fracture;molecular dynamics method;nucleation;tight-binding calculations;atomistic-based continuum theory;carbon nanotubes;fracture nucleation;display unique properties;empirical potential molecular dynamics;tight-binding methods;first-principles calculations;interatomic potential;continuum analysis;constitutive models;bifurcation;MD simulations;C