Young's Modulus

Nanotubes – based on carbon, or boron-nitride or embedded in composite  materials – are a promising class of new materials with highly relevant properties. The nano-tubes' response e.g. to stress and other properties are accessible via sophisticated MD simulations, employing the Parrinello-Rahman approach. To capture realistic behaviour beyond a material's linear response all systems are modelled with a reactive many-body bond order Tersoff-potential, which is able to accurately describe covalent bonding and rupture.

1. M. Griebel, J. Hamaekers, and F. Heber. A molecular dynamics study on the impact of defects and functionalization on the Young modulus of boron-nitride nanotubes. Computational Materials Science, 45(4):1097-1103, 2009.
2. M. Griebel and J. Hamaekers. Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites. Computer Methods in Applied Mechanics and Engineering, 193(17-20):1773-1788, 2004.
3. M. Griebel and J. Hamaekers. Molecular dynamics simulations of boron-nitride nanotubes embedded in amorphous Si-B-N, Computational Materials Science, 39(3):502-517, 2007
4. M.Griebel and J. Hamaekers: Molecular Dynamics Simulations of the Mechanical Properties of Polyethylene-Carbon Nanotube Composites, Handbook of Theoretical and Computational Nanotechnology, American Scientific Publishers, Vol. 9(8): 409-454, 2006