论文标题
一项关于五二氧化石单层机械性能的计算研究：结合DFT和经典分子动力学模拟
A Computational Study On the Mechanical Properties of Pentahexoctite Single-layer: Combining DFT and Classical Molecular Dynamics Simulations
论文作者
论文摘要
旨在设计新的同型碳形式的研究引起了很多关注。最近，在理论上提出了一种名为pentahexoctite的新2D石墨烯样同的同种。 Pentahexoctite具有金属签名，其结构包括连续的5-6-8环与SP2杂交的碳原子。在这里，我们进行了完全原子的计算模拟，结合了反应性（RAEXFF）分子动力学（MD）和密度函数理论（DFT）方法，以研究五经辛酸单层单层的弹性特性和断裂模式。结果表明，年轻的模量为0.74 TPA，比石墨烯一（约1.0 tpa）小。当受到临界应力时，五二氯十酸酯的单层会直接从弹性到完全破裂的状态。这个过程发生在这两个方案之间没有可塑性阶段。重要的是，石墨烯呈现类似的断裂过程。使用DFT和MD计算的弹性特性非常吻合。关键字：反应性分子动力学，DFT，机械性能，碳同素异形物，
Studies aimed at designing new allotropic forms of carbon have received much attention. Recently, a new 2D graphene-like allotrope named Pentahexoctite was theoretically proposed. Pentahexoctite has a metallic signature, and its structure consists of continuous 5-6-8 rings of carbon atoms with sp2 hybridization. Here, we carried out fully-atomistic computational simulations, combining reactive (ReaxFF) molecular dynamics (MD) and density functional theory (DFT) methods, to study the elastic properties and fracture patterns of Pentahexoctite monolayer. Results revealed a Young's Modulus of 0.74 TPa, smaller than the graphene one (about 1.0 TPa). The Pentahexoctite monolayer, when subjected to a critical strain, goes directly from elastic to completely fractured regimes. This process occurs with no plasticity stages between these two regimes. Importantly, graphene presents a similar fracture process. The elastic properties calculated with both DFT and MD are in good agreement. Keywords: Reactive Molecular Dynamics, DFT, Mechanical Properties, Carbon Allotrope,
