论文标题
缺陷单层硅化的机械性能和断裂现象:一项分子动力学研究
Mechanical Properties and Fracture Phenomenon of Defected Monolayer Indium Selenide: A Molecular Dynamics Study
论文作者
论文摘要
在这项研究中,我们报告了使用分子动力学(MD)模拟的预裂和缺陷纳米片样品的机械性能和断裂机制。我们注意到,预裂和缺陷的INSE纳米片的失败受脆性骨折的控制。扶手椅方向键相对于锯齿形定向具有更大的裂纹传播阻力。因此,对于锯齿形方向载荷而言,预折叠板的断裂强度略高于扶手椅。我们评估了格里菲斯(Griffith)标准在单层(SL)INSE板上适用于纳米裂缝的局限性,因为格里菲斯(Griffith)预测的脆性失败表现出与MD骨折强度的显着差异。我们检查了温度对Slinse预折叠样品的机械性能的影响。我们还讨论了缺陷和预折叠结构的断裂机制。
In this study, we report the mechanical properties and fracture mechanism of pre-cracked and defected InSe nanosheet samples using molecular dynamics (MD) simulations. We noticed that the failure of pre-cracked and defected InSe nanosheet is governed by brittle type fracture. Armchair directional bonds exhibit a greater resistance for crack propagation relative to the zigzag directional ones. Thus, fracture strength of the pre-cracked sheet is slightly higher for zigzag directional loading than that for armchair. We evaluated the limitation of the applicability of Griffith's criterion for single layer (SL) InSe sheet for nano-cracks as the brittle failure of Griffith prediction demonstrates significant differences with the MD fracture strength. We inspected the effect of temperature on the mechanical properties of the pre-cracked samples of SLInSe. We also discussed the fracture mechanism of both defected and pre-cracked structure at length.