Molecular dynamics study of mechanical properties of carbon nanotube-embedded gold composites

The mechanical properties of nano-single crystal gold and carbon nanotube-embedded gold (CNT/Au) composites under axial tension were investigated using molecular dynamics (MD)simulation method. The interactions between atoms were modeled using the many-body tight-binding (TB) potential and the empirical Tersoff potential coupled with the Lennard-Jones (L-J) potential. We get the yield strain and the yield stress of nano-single crystal gold 0.092, 5.74GPa, respectively. The computational results show that the increase in Young’s modulus of the long CNT-embedded gold composite over pure gold is much large. From the simulation, we also find that the yield stress and the yield strain of short CNT-embedded gold composite are evidently less than that of the nano-single crystal gold.

Physica B 403, 559 (2008) ; Song hai-yang and Zha xin-wei

http://dx.doi.org/10.1016/j.physb.2007.09.059