Abstract The inorganic analogous of graphene has demonstrated many potential applications in novel devices. Thus, understanding the mechanical properties of hexagonal boron-nitride sheets is of great importance. To this end, the molecular dynamics (MD) simulations are employed to impose tensile load on the sheets in order to compute their mechanical properties and fracture propagation. Moreover, since the presence of defects is undeniable, the effects of two important kinds of defects, i.e. vacancy and Stone-Wales, on Young's modulus, ultimate strength, failure strain and fracture patterns corresponding to different chiralities are explored. It is observed that Young's modulus reduces linearly with increasing the defect percentage, whereas the ultimate strength and failure strain vary with defect percentage in a homographic-like trend with specific asymptote for each case. According to the results, the presence of vacancy defects reduces the aforementioned values more considerably compared to Stone-Wales defects, especially in the case of zigzag direction. Finally, it is found out that in the defective sheets, fracture begins at the location of sheet with higher densities of defect and propagates through the defect sites.

中文翻译：

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表征缺陷六方氮化硼片材的机械性能和断裂模式，重点是斯通威尔士缺陷

摘要 石墨烯的无机类似物已在新型器件中显示出许多潜在的应用。因此，了解六方氮化硼片的机械性能非常重要。为此，采用分子动力学 (MD) 模拟对板材施加拉伸载荷，以计算其机械性能和断裂扩展。此外，由于缺陷的存在是不可否认的，因此探索了两种重要的缺陷，即空位和斯通威尔士，对杨氏模量、极限强度、破坏应变和对应于不同手性的断裂模式的影响。观察到杨氏模量随着缺陷百分比的增加而线性降低，而极限强度和破坏应变随缺陷百分比而变化，呈单应性趋势，每种情况都有特定的渐近线。根据结果​​，与 Stone-Wales 缺陷相比，空位缺陷的存在更显着地降低了上述值，尤其是在锯齿形方向的情况下。最后发现，在有缺陷的板材中，断裂从缺陷密度较高的板材位置开始，并通过缺陷部位传播。