Modelling diamond-like carbon with the environment-dependent interaction potential

The environment-dependent interaction potential is a transferable empirical potential for carbon which is well suited for studying disordered systems. Ab initio data are used to motivate and parametrize the functional form, which includes environment-dependence in the pair and triple terms, and a generalized aspherical coordination describing dihedral rotation and nonbonded π -repulsion. Simulations of liquid carbon compare very favourably with Car–Parrinello calculations, while amorphous networks generated by liquid quench have properties superior to Tersoff, Brenner and orthogonal tightbinding calculations. The efficiency of the method enables the first simulations of tetrahedral amorphous carbon by deposition, and a new model for the formation of diamond-like bonding is presented.