MOLECULAR-DYNAMICS SIMULATIONS OF UNIAXIAL AND HYDROSTATIC COMPRESSION OF C-70 IN THE DISORDERED PHASE

Classical Molecular Dynamics simulations have been performed for solid C-70 in the disordered f.c.c. phase using a spherically averaged Lenn ard-Jones potential. Each molecule was treated as a spherical shell of 70 carbons with radius of 3.8 Angstrom. Tests imposing axial elongati on with fixed lateral dimensions established the elastic constants C-1 1 and C-12. Axial deformation with zero lateral pressure was used to p redict the Young modulus and the Poisson ratio. The bulk modulus was o btained by independent triaxial tension. These elastic results determi ned by regression analysis and digital filtering are compared to those of C-60 at 400 K and are in good agreement with those of Krzysztof et al. (C) 1998 Elsevier Science B.V.