Predicting tensile properties of monolayer white graphene involving edge effect
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TECHNICAL PAPER
Predicting tensile properties of monolayer white graphene involving edge effect H. F. Guo1,2 · Z. Q. Zhao1 · D. Nan1 · Y. G. Cai1 · J. W. Yan3 Received: 28 February 2020 / Accepted: 27 July 2020 / Published online: 14 August 2020 © The Brazilian Society of Mechanical Sciences and Engineering 2020
Abstract Elastic properties of monolayer h-BN nanosheet, also known as white graphene, involving edge effect are systematically studied by the atomic finite element method. By carrying out a uniaxial tensile test along zigzag and armchair directions, respectively, the corresponding stress–strain curves of various types of h-BN nanosheets can be obtained by the first-order derivative of potential with respect to the strain. Consequently, zigzag and armchair Young’s moduli of h-BN nanosheets can be extracted from stress to strain curves in the small strain range which mainly follows a linear relationship. The results demonstrate that zigzag edge can always bear a slightly larger stress than armchair edge. As the size increases, both zigzag and armchair Young’s moduli decrease and get close to each other. This phenomenon indicates an isotropy material of h-BN nanosheets which is also verified by an analytical model. From a systemic study of various h-BN nanosheets, it is found that zigzag edge atoms have a distinctly increasing effect on elastic properties while armchair edge atom show a slight decreasing effect. Keywords Edge effect · Atomic finite element method · White graphene · Tensile properties
1 Introduction Inspired by the milestone of the great discovery of monolayer graphene, low-dimensional materials ushered in the golden age of development [1–4]. h-BN, the cousin of graphene, also known as white graphene, has been prepared in the laboratory which possesses the same hexagonal closed packed frame atomic configuration with similar lattice constants. h-BN nanosheets consist an equal number of boron and nitrogen atoms and just alternatively substitute boron and nitrogen atoms for carbon atoms entirely [5]. The Technical Editor: Paulo de Tarso Rocha de Mendonça. * J. W. Yan [email protected] 1
School of Materials Science and Engineering, Inner Mongolia University of Technology, Hohhot 010051, Inner Mongolia, People’s Republic of China
2
Institute of Physical Internet, Jinan University, Zhuhai 519070, People’s Republic of China
3
National Experimental Teaching Demonstration Center of Civil Engineering, East China Jiaotong University, Nanchang 330013, Jiangxi, People’s Republic of China
in-plane lattice constant of h-BN is 0.246 nm, while that of graphene is 0.2504 nm. Due to the relative small interaction between layers, h-BN nanosheets are slippy as graphite but appear white and thus be commonly known as white graphite [6]. One major difference between the cousins is the stacking way, the boron and nitrogen atoms are alternatively located directly at the neighboring layers in multilayer h-BN nanosheets, while the hexagons of multi-layer graphene are offset. As compared to the cou
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