Strength and crack properties of nanoscale materials by ab initio molecular dynamics and temperature lattice Green’s function methods

Abstract

The crack nucleation and propagation processes in nanoscale materials are studied using the ab initio constraint molecular dynamics method and the lattice Green’s function method. We investigate the strength and fracture behaviors of carbon related nanoscale materials, especially the graphen sheets in comparison with those of carbon nanotubes. The linear elastic parameters, non-linear elastic instabilities, thermal lattice expansion and fracture behaviors are studied in detail. We will show that the thermodynamic and strength properties of the nanoscale materials exhibit characteristic features and they are different from those of the corresponding bulk materials.