Molecular Dynamics Simulation of Stress–Strain Relation in Carbon Nanotube-Reinforced Hydroxyapatite Nanocomposite

We present, for the first time, a classical molecular dynamics (MD) simulation of the stress–strain properties of the nanocomposite made from hydroxyapatite (HAP) and a single-walled carbon nanotube and a double-walled carbon nanotube. The successful use of this nanocomposite in biomedical applications requires a good understanding of its response characteristics, at nano-scales, to applied stresses and its stress–strain behaviour under different loading conditions. In this paper, we determine the Young modulus and the yield points of both pure and nanotube-reinforced HAP. It is seen that while there is no enhancement of the magnitude of the Young modulus of the reinforced HAP, vis-a-vis the pure HAP, there is, however, a significant change in the yield strain of the reinforced nanocomposite. This increase in ductility can be usefully exploited in HAP-based bioceramics employed in such areas of medical nanotechnology as bone-replacing tissue engineering.