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Crack pathway analysis in graphene-like BC3 nanosheets: Towards a deeper understanding
Journal of Molecular Graphics and Modelling ( IF 2.7 ) Pub Date : 2021-06-29 , DOI: 10.1016/j.jmgm.2021.107980
Ali Dadrasi 1 , Sasan Fooladpanjeh 1 , Kasra Einalipour Eshkalak 2 , Sadegh Sadeghzadeh 2 , Mohammad Reza Saeb 3
Affiliation  

Carbon based two-dimensional (2D) nanostructures have exceptional mechanical properties. Analysis of crack pathway in 2D graphenic materials allows for developing crack arrestors. Herein, we serve Molecular Dynamics (MD) to simulate the fracture behavior of 2D graphene-like boron-carbide (BC3) by manipulating the crack length (10, 20, 30, 40, and 50 Å) and the crack arrestor (circular and square). Young's modulus, the failure stress, failure strain, and fracture toughness of theoretically born BC3 nanosheets were then captured. The crack arrestors were studied in three different states (constant position, as well as 4 and 6 Å from crack tips). Three factors, i.e. the stress, crack length, and geometry of nanosheets determined crack pathway considering zigzag and armchair directions. Overall, circular arrestors more severely affected the fracture toughness, failure stress and failure strain with respect to square ones; while Young's modulus variation followed an inverse trend. Moreover, the highest Young's modulus was detected for cracks having length of 10 Å. Fracture toughness increased upon increasing the crack length. In conclusion, the crack arrestors were promising for tuning the mechanical properties of 2D nanosheets.



中文翻译:

类石墨烯 BC3 纳米片的裂纹路径分析:走向更深入的理解

碳基二维 (2D) 纳米结构具有卓越的机械性能。2D 石墨烯材料中裂纹路径的分析允许开发裂纹抑制器。在此,我们使用分子动力学 (MD) 来模拟二维石墨烯类碳化硼 (BC 3 )的断裂行为,通过操纵裂纹长度 (10、20、30、40 和 50 Å) 和裂纹阻止器 (圆形和正方形)。杨氏模量、断裂应力、断裂应变和理论上诞生的 BC 3 的断裂韧性然后捕获纳米片。在三种不同的状态(恒定位置,以及距离裂纹尖端 4 和 6 埃)研究了止裂器。考虑之字形和扶手椅方向,三个因素,即纳米片的应力、裂纹长度和几何形状决定了裂纹路径。总体而言,圆形避雷器对方形避雷器的断裂韧性、破坏应力和破坏应变的影响更为严重;而杨氏模量的变化遵循相反的趋势。此外,检测到最高杨氏模量的裂纹长度为 10 Å。随着裂纹长度的增加,断裂韧性增加。总之,防裂器有望用于调整二维纳米片的机械性能。

更新日期:2021-07-02
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