Generalizing the environment-dependent interaction potential for carbon - art. no. 035401

A transferable empirical potential for carbon is developed by extending the environment-dependent interaction potential proposed for silicon. Generali zed coordination functions, parametrized using ab initio data, describe dih edral rotation, nonbonded pi -repulsion and fractional coordination. Elasti c constants agree well with experiment, and simulations of liquid carbon co mpare very favorably with Car-Parrinello calculations. Amorphous networks g enerated by liquid quench have properties superior to those of the Tersoff, Brenner, and orthogonal tight-binding methods.