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Liquid-liquid phase transition and structure inheritance in carbon films

机译:碳膜中的液相-液相转变和结构遗传

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摘要

Molecular dynamics simulations are performed to study the cooling process of quasi-2D liquid carbon. Our results show an obvious liquid-liquid phase transition (LLPT) from the twofold coordinated liquid to the threefold coordinated liquid with the decrease of temperature, followed by a liquid-solid phase transition (LSPT). The LLPT can be regarded as the preparation stage of LSPT. During the cooling process, the chain structures firstly self-assemble into some ring structures and then aggregate into some stable islands which can further connect together to form a complete polycrystalline film. The threefold coordinated structures play an important role in the formation of atomic rings. The inheritance of the threefold coordinated structures provides essential condition to form rings and islands.
机译:进行分子动力学模拟以研究准二维液体碳的冷却过程。我们的研究结果表明,随着温度的降低,从二元配位液体到三元配位液体有明显的液-液相转变(LLPT),然后是液-固相转变(LSPT)。 LLPT可以看作是LSPT的准备阶段。在冷却过程中,链结构首先自组装成一些环结构,然后聚集成一些稳定的岛,这些岛可以进一步连接在一起以形成完整的多晶膜。三重配位结构在原子环的形成中起重要作用。三重协调结构的继承为形成环和岛提供了必要条件。

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