石墨烯抗拉强度与温度和裂纹尺寸的关系:来自分子动力学模拟数据的解析表达式

IF 4.2 Q2 NANOSCIENCE & NANOTECHNOLOGY
G. Giannopoulos, Giorgos S Avntoulla
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引用次数: 4

摘要

石墨烯是已知强度最高的材料,它受载荷条件、环境温度以及内部缺陷和不连续(如裂纹)的存在显著影响。温度越高,原子动能越高,石墨烯越容易失效,而即使只有一个原子空缺也可能导致其强度急剧下降。本研究的目的是描述将单层石墨烯的抗拉强度与温度和可能位于中心位置的直裂纹的长度联系起来的解析表达式。为此,进行了分子动力学模拟来计算所有必要的数值数据。然后将计算得到的数据拟合到适当的非线性回归曲面上,建立了特殊的方程。所提出的非线性分析方程能够在给定手性、温度和中心裂纹尺寸的情况下直接预测石墨烯的强度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Tensile strength of graphene versus temperature and crack size: Analytical expressions from molecular dynamics simulation data
Graphene, the strongest known material, is significantly influenced by the loading conditions, the environmental temperature and the existence of internal imperfections and discontinuities such as cracks. Higher temperatures lead to higher atomic kinetic energies and easier failure of graphene while even a one atom vacancy may cause a dramatic reduction in its strength. The aim of the present study is to describe analytical expressions which associate the tensile strength of the monolayer graphene with the temperature and the length of a possible centrally positioned, straight crack. For this reason, molecular dynamics simulations are conducted to compute all the necessary numerical data. Then special equations are developed by fitting the computed data into appropriate non-linear regression surfaces. The proposed non-linear analytical equations are capable of straightforwardly predicting the strength of graphene given the chirality, the temperature and the size of the center crack under investigation.
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来源期刊
CiteScore
6.00
自引率
1.70%
发文量
24
期刊介绍: Proceedings of the Institution of Mechanical Engineers Part N-Journal of Nanomaterials Nanoengineering and Nanosystems is a peer-reviewed scientific journal published since 2004 by SAGE Publications on behalf of the Institution of Mechanical Engineers. The journal focuses on research in the field of nanoengineering, nanoscience and nanotechnology and aims to publish high quality academic papers in this field. In addition, the journal is indexed in several reputable academic databases and abstracting services, including Scopus, Compendex, and CSA's Advanced Polymers Abstracts, Composites Industry Abstracts, and Earthquake Engineering Abstracts.
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