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

: Jana, R.; Savio, D.; Deringer, V.L.; Pastewka, L.

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Modelling and simulation in materials science and engineering 27 (2019), No.8, Art. 085009, 14 pp.
ISSN: 0965-0393 (print)
ISSN: 1361-651X (online)
Deutsche Forschungsgemeinschaft DFG
PA 2023/2
Deutsche Forschungsgemeinschaft DFG
INST 39/963-1 FUGG
Journal Article, Electronic Publication
Fraunhofer IWM ()
amorphous carbon; elastic property; liquid quench; molecular dynamics simulation

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 bond-angles that is likely linked to thermal stability of these structures.