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

R Jana and D Savio and VL Deringer and L Pastewka, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 085009 (2019).

DOI: 10.1088/1361-651X/ab45da

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 distinctly different cohesive energies. Differences in cohesive energy are traced back to slight changes in the distribution of bondangles that is likely linked to thermal stability of these structures.

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