1. Structural and elastic properties of amorphous carbon from simulated quenching at low rates.
- Author
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Jana, Richard, Savio, Daniele, Deringer, Volker L, and Pastewka, Lars
- Subjects
AMORPHOUS carbon ,ELASTICITY ,BULK modulus ,STRUCTURAL stability ,MOLECULAR dynamics ,SUPERCOOLED liquids ,STRESS relaxation (Mechanics) - 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 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. [ABSTRACT FROM AUTHOR]
- Published
- 2019
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