论文标题
关于MOX2（X = S，SE，TE）膜的弹性特性和断裂模式：一种反应性分子动力学研究
On the Elastic Properties and Fracture Patterns of MoX2 (X = S, Se, Te) Membranes: A Reactive Molecular Dynamics Study
论文作者
论文摘要
我们进行了完全原子的活性分子动力学模拟，以研究在其2H和1T相的固定剂框架内，在其2H和1T阶段中研究了过渡金属二甲化物（TMD）MOX2（TMD）MOX2（X = S，SE，SE，TE）膜。结果表明，这些膜的断裂机理是通过快速裂纹传播发生的，然后突然破裂成部分。作为一般趋势，与2H相比，1T相中的chalcogen原子的翻译排列有助于降低其结构稳定性。在这里研究的TMD中，2H-MOSE2具有较高的拉伸强度（25.98 GPA）。
We carried out fully-atomistic reactive molecular dynamics simulations to study the elastic properties and fracture patterns of transition metal dichalcogenide (TMD) MoX2 (X=S, Se, Te) membranes, in their 2H and 1T phases, within the framework of the Stillinger-Weber potential. Results showed that the fracture mechanism of these membranes occurs through a fast crack propagation followed by their abrupt rupture into moieties. As a general trend, the translated arrangement of the chalcogen atoms in the 1T phase contributes to diminishing their structural stability when contrasted with the 2H one. Among the TMDs studied here, 2H-MoSe2 has a higher tensile strength (25.98 GPa).
