Molecular dynamics simulation of triaxial compression of C60 and C80 solids Original Research Article

Present work investigates the triaxial compression behavior of face-centered cubic C60 and C80 solids using molecular dynamics simulation. Second-generation empirical bond-order potential governs the atomic interactions within a C60 or C80 molecule, whereas van der Waals potential dominates the interactions between C60 or C80 molecules. The equilibrium lattice spacings for C60 and C80 solids are obtained as 14.26 Å and 15.56 Å, respectively. Investigation focuses on the effects of: (i) van der Waals potential, (ii) temperature and (iii) loading rate, on the bulk moduli and hydrostatic stress vs. volumetric strain curves of C60 and C80 solids. Our results showed that these properties are dependent on loading rate and the choice of van der Waals potential, but insensitive to temperature change.