论文标题
关于独立单层无定形碳的机械和热稳定性
On the Mechanical and Thermal Stability of Free-standing Monolayer Amorphous Carbon
论文作者
论文摘要
最近（C.-T。Toh等人，自然577，199（2020）），获得了独立单层无定形碳（MAC）的第一个合成。 MAC是一种由五个，六个，七个和八个原子环组成的纯碳结构。事实证明，MAC令人惊讶地稳定且高度断裂。它的电子特性类似于氮化硼。在这项工作中，我们使用完全原子的反应性分子动力学模拟了MAC模型的机械性能和热稳定性。为了进行比较，结果与相似维度的原始石墨烯（PG）模型形成鲜明对比。我们的结果表明，MAC和PG表现出不同的机械行为和断裂动力学模式。虽然临界应变阈值后的PG直接从弹性到脆弱的机制直接流向脆性，但MAC在这两个方案之间显示出不同的弹性阶段。值得注意的是，MAC的热稳定最高为3600 K，接近PG熔点。这些杰出的物理特性使基于MAC的材料有望为新技术（例如灵活电子产品）提供候选。
Recently (C.-T. Toh et al., Nature 577, 199 (2020)), the first synthesis of free-standing monolayer amorphous carbon (MAC) was achieved. MAC is a pure carbon structure composed of five, six, seven and eight atom rings randomly distributed. MAC proved to be surprisingly stable and highly fracture resistant. Its electronic properties are similar to boron nitride. In this work, we have investigated the mechanical properties and thermal stability of MAC models using fully-atomistic reactive molecular dynamics simulations. For comparison purposes, the results are contrasted against pristine graphene (PG) models of similar dimensions. Our results show that MAC and PG exhibit distinct mechanical behavior and fracture dynamics patterns. While PG after a critical strain threshold goes directly from elastic to brittle regimes, MAC shows different elastic stages between these two regimes. Remarkably, MAC is thermally stable up to 3600 K, which is close to the PG melting point. These exceptional physical properties make MAC-based materials promising candidates for new technologies, such as flexible electronics.
