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Evidence of a two-dimensional glass transition in graphene: Insights from molecular simulations

机译:石墨烯中二维玻璃化转变的证据:分子模拟的见解

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摘要

Liquids exhibit a sudden increase in viscosity when cooled fast enough, avoiding thermodynamically predicted route of crystallization. This phenomenon, known as glass transition, leads to the formation of non-periodic structures known as glasses. Extensive studies have been conducted on model materials to understand glass transition in two dimensions. However, despite the synthesis of disordered/amorphous single-atom thick structures of carbon, little attention has been given to glass transition in realistic two-dimensional materials such as graphene. Herein, using molecular dynamics simulation, we demonstrate the existence of glass transition in graphene leading to a realistic two-dimensional glassy structure, namely glassy graphene. We show that the resulting glassy structure exhibits excellent agreement with experimentally realized disordered graphene. Interestingly, this glassy graphene exhibits a wrinkled but stable structure, with reduced thermal vibration in comparison to its crystalline counterpart. We suggest that the topological disorder induced by glass transition governs the unique properties of this structure.
机译:当冷却足够快时,液体的粘度会突然增加,从而避免了热力学预测的结晶途径。这种现象称为玻璃化转变,导致形成非周期性结构,称为玻璃。已经对模型材料进行了广泛的研究,以了解二维的玻璃化转变。然而,尽管合成了碳的无序/无定形单原子厚结构,但是在现实的二维材料(例如石墨烯)中,对玻璃化转变的关注却很少。本文中,使用分子动力学模拟,我们证明了石墨烯中玻璃化转变的存在,从而导致了现实的二维玻璃态结构,即玻璃态石墨烯。我们表明,所得的玻璃状结构与实验实现的无序石墨烯表现出极好的一致性。有趣的是,这种玻璃态石墨烯具有起皱但稳定的结构,与结晶态的石墨烯相比,具有减小的热振动。我们建议由玻璃化转变引起的拓扑紊乱支配这种结构的独特性质。

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