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HomeMaterials Science ForumMaterials Science Forum Vol. 956Molecular Dynamics Simulation for Temperature and...

Molecular Dynamics Simulation for Temperature and Graphite-Like Structure Effects on Amorphous Carbon Graphitization

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Abstract:

The effects of temperature and graphite-like structure additive on the graphitization process of amorphous carbon were investigated through molecular dynamics simulation. The molecular models of amorphous carbon and graphite-like structure-amorphous carbon were constructed with the initial density of 1.62 g/cm³ and carbon atoms number of 4096 by rapid quenching method. After annealing treatment at 3200 K, 3600 K and 4000 K respectively, the evolution rules of sp² C atoms and the instantaneous conformations of the graphite-like structure-amorphous carbon system were analyzed to investigate the effects of temperature and graphite-like structure on the graphitization process. It could be found that increasing graphitization temperature properly could improve graphitization degree of amorphous carbon. Addition of graphite-like structure could promote recrystallization of the irregular carbon atoms in amorphous carbon materials, thus accelerating graphitization process and promoting graphitization of the system.

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Frontiers in Advanced Materials

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Periodical:

Materials Science Forum (Volume 956)

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78-86

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.956.78

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Online since:

June 2019

Authors:

Jia Wang*, Cheng Lin Liu

Keywords:

Amorphous Carbon, Graphite-Like Structure, Graphitization, Molecular Dynamics Simulation

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© 2019 Trans Tech Publications Ltd. All Rights Reserved

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