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Continuous Zachariasen carbon monolayers under tensile deformation: Insights from molecular dynamics simulations
Extreme Mechanics Letters ( IF 4.3 ) Pub Date : 2020-04-21 , DOI: 10.1016/j.eml.2020.100744
Firaz Ebrahem , Jan Stratmann , Marcus Stoffel , Bernd Markert , Franz Bamer

From a series of molecular dynamics simulations, we show how the mechanical behaviour of amorphous carbon monolayers can be altered as a function of the underlying network topology. We control both the ring size as well as the ring neighbourhood distribution based on a Monte Carlo dual bond-switching algorithm. This leads to non-planar carbon monolayers whose out-of-plane displacements depend on the level of amorphousness. Subsequent tensile deformation reveals that increasing the network heterogeneity decreases both the tensile strength as well as the stiffness in the elastic range. Furthermore, we investigate the statistics of the elementary plastic events in the amorphous carbon monolayers and report on the power-law distribution of the stress-drops associated with the plastic deformation. The results of this study provide insights into the role of structural disorder of a carbon monolayer and can be used to modify its physical properties.



中文翻译:

拉伸变形下的连续Zachariasen碳单层:分子动力学模拟的见解

通过一系列的分子动力学模拟,我们展示了无定形碳单分子层的机械行为如何随基础网络拓扑的变化而改变。我们基于蒙特卡洛双键切换算法控制环的大小以及环的邻域分布。这导致非平面碳单层的平面外位移取决于非晶态的程度。随后的拉伸变形表明,增加网络异质性会降低拉伸强度以及弹性范围内的刚度。此外,我们调查了无定形碳单层中基本塑性事件的统计数据,并报告了与塑性变形相关的应力降的幂律分布。

更新日期:2020-04-21
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