温度及其几何和失效形貌缺陷对石墨烯力学性能的影响:分子动力学模拟(MDs)

Muse Degefe Chewaka Liban, P. Paramasivam
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引用次数: 0

摘要

本文指出石墨烯是一种固定在二维六边形晶格中的规则单层碳原子;它被列为有史以来强度超过钢铁100倍的最坚固材料之一。然而,石墨烯的强度受到温度、几何缺陷和空位缺陷(VD)的严重影响。缺陷被认为会使石墨烯片的机械韧性变差,并降低其强度。结果表明,刚度和强度是决定任何工艺装置的坚固性和寿命的关键因素。采用基于分子动力学的原子模型来预测和量化非键相互作用对石墨烯空位影响片失效形貌的影响。模拟了含有空位缺陷的缺陷石墨烯片,并结合了由于原始石墨烯片的存在而经历的非键相互作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Influence of Temperature with its Geometric and Failure Morphology Defects on the Mechanical Properties of Graphene: Molecular Dynamics Simulation (MDs)
This paper addressed that graphene is a regular monolayer of carbon atoms settled in a 2 D-hexagonal lattice; which is listed among the strongest material ever measured with strength exceeding more than hundred times of steel. However, the strength of graphene is critically influenced by temperature, geometric & vacancy defects (VD). Defects are at all believed to worsen the mechanical toughness and reduce the strength of graphene sheet. They are revealed that stiffness and strength are the key factors in determining solidity and life span of any technological devices. Molecular dynamics-based atomistic modeling was performed to predict and quantify the effect of non-bonded interactions on the failure morphology of vacancy affected sheets of graphene. The defective sheet of graphene containing vacancy defect was simulated in conjunction with the non-bonded interactions experienced due to the presence of a pristine sheet of graphene.
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