文献类型：期刊文献

英文题名：Molecular dynamics simulation for temperature and graphite-like structure effects on amorphous carbon graphitization

作者：Wang, Jia[1]; Liu, Cheng-Lin[2]

机构：[1] Department of Precision Manufacturing Engineering, Suzhou Institute of Industrial Technology, Suzhou, Jiangsu, 215104, China; [2] School of Resource and Environmental Engineering, East China University of Science and Technology, Shanghai, 200237, China

年份：2019

卷号：956 MSF

起止页码：78

外文期刊名：Materials Science Forum

收录：EI(收录号：20193607408222)

语种：英文

外文关键词：Amorphous carbon - Temperature - Graphite - Graphitization - Atoms

摘要：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. ? 2019 Trans Tech Publications Ltd, Switzerland.