Structural and elastic properties of amorphous carbon from simulated quenching at low rates

Abstract

We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning interatomic potentials. By varying volume and quench rate we generate structures with a range of density and amorphous morphologies. We find that all a-C samples show a universal relationship between hybridization, bulk modulus and density despite having distinct cohesive energies. Differences in cohesive energy are traced back to slight changes in the distribution of bond-angles that will likely affect thermal stability of these structures.