Abstract

The hybrid graphene/SiC model is studied via molecular dynamics simulation to observe the evolution of the graphene layer upon heating. A two-layer model containing 10,000 graphene atoms and 7000 SiC atoms is heated from 50 K to 6000 K via Tersoff and Lennard-Jones potentials. The melting point zone is defined as the temperature range from 4400 K to 4600 K, which is close to the melting zone of graphite in an experiment. The Lindemann criterion for the 2D case is calculated and used to observe the appearance of liquid-like atoms. The evolution upon heating is analyzed on the basis of the occurrence/growth of liquid-like atoms, the radial distribution functions, and the formation of clusters. The liquid-like atoms tend to form clusters, and the largest cluster increases in size slightly to form a single largest cluster of liquid-like atoms.

Graphic abstract

中文翻译：

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石墨烯/碳化硅混杂异质结构中石墨烯层受热的演化

摘要

通过分子动力学模拟研究了石墨烯/ SiC杂化模型，以观察加热时石墨烯层的演变。通过Tersoff和Lennard-Jones势将包含10,000个石墨烯原子和7000个SiC原子的两层模型从50 K加热到6000K。熔点区定义为4400 K至4600 K的温度范围，该温度范围接近实验中的石墨熔点区。计算二维情况的Lindemann准则，并将其用于观察类液体原子的外观。根据类液体原子的出现/增长，径向分布函数和团簇的形成来分析加热时的演化。液体状原子趋于形成团簇，并且最大的团簇的尺寸略微增加，以形成单个最大的液体状原子簇。

图形摘要