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Carnegie Mellon Center for Nonlinear Analysis
Objective Molecular Dynamics Study of Mechanical Properties of Carbon Nanotubes


Amin Aghaei
Carnegie Mellon University
Civil and Environmental Engineering

Abstract: I will discuss our use of the method of Objective Structures to understand the non-equilibrium deformation and failure of carbon nanotubes at imposed strain rates of 104/s - 108/s. Objective Structures generalizes the notion of crystallinity to important non-crystalline nanostructures such as carbon nanotubes. This allows the calculation of properties of these nanostructures through efficient techniques developed for crystals. Our simulations with different strain rates,temperatures, chirality and unit cells show that a variety of failure mechanisms are observed, and most simulations give a strain at failure of 15-20%. A key finding from this large set of calculations is the possibility of interpretation in the context of thermoelasticity. Consequently, this can enable a strategy to calculate continuum thermodynamic properties from molecular dynamics in settings far from equilibrium.