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Structural and elastic properties of amorphous carbon from simulated quenching at low rates.
- Source :
-
Modelling & Simulation in Materials Science & Engineering . Dec2019, Vol. 27 Issue 8, p1-14. 14p. - Publication Year :
- 2019
-
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]
Details
- Language :
- English
- ISSN :
- 09650393
- Volume :
- 27
- Issue :
- 8
- Database :
- Academic Search Index
- Journal :
- Modelling & Simulation in Materials Science & Engineering
- Publication Type :
- Academic Journal
- Accession number :
- 145713199
- Full Text :
- https://doi.org/10.1088/1361-651X/ab45da