Anisotropic Thermal and Mechanical Characteristics of Graphene: A Molecular Dynamics Study
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Anisotropic Thermal and Mechanical Characteristics of Graphene: A Molecular Dynamics Study1 Muhammad Imrana,*,**, Fayyaz Hussainb,***, R. M. Arif Khalilb, M. Atif Sattard, Hufna Mehboobb, M. Arshad Javidc, A. M. Ranab, and S. A. Ahmadd a
Department of Physics, Government College, University of Faisalabad, Faisalabad, 38000 Pakistan Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University of Multan, Multan, 60800 Pakistan c Department of Basic Sciences (Physics), University of Engineering and Technology, Taxila, 47050 Pakistan d Department of Physics, Simulation Lab, The Islamia University of Bahawalpur, Bahawalpur, 63100 Pakistan * e-mail: [email protected] ** e-mail: [email protected] *** e-mail: [email protected]
b Materials
Received October 30, 2017; revised May 31, 2018; accepted June 8, 2018
Abstract—In the present work, molecular dynamics simulation has been performed to characterize the thermal and mechanical behavior of graphene sheet. For this purpose, graphene sheet is subjected to dynamic heating process and its melting point has been predicted. Structural and thermal properties have been analyzed using radial distribution function and energy per atom. To analyze factors affecting melting temperature, four graphene sheets with different dimensions have been chosen for the dynamic heating process. The melting temperature of graphene decreases with increase in the sheet dimension, hence graphene sheet having smaller dimensions show relatively better thermal stability. To analyze the mechanical behavior, graphene sheet has been subjected to uniaxial tensile loading along zigzag and armchair directions respectively. It is observed that zigzag-oriented graphene sheet shows high fracture strength and stability as compared to armchair direction. Multilayer graphene sheets have been selected to investigate the effect of multilayers on the mechanical strength. It can be revealed from results that fracture strength decreases with increase in layers, however, brittleness of the sample relatively decreases with increase in a number of graphene layers. DOI: 10.1134/S1063776119020079
1. INTRODUCTION Graphene a well-known densely packed honeycomb crystal lattice, composed of carbon atoms, has arisen as an incredible material because of its exceptional thermal, mechanical, optical and charge transport properties [1]. Graphene is measured to be the strongest material ever found [2]. It has displayed various appealing properties including remarkable thermal conductivity exceptional mechanical characteristics with Young’s modulus of 1 TPa and high electron mobility at room temperature [3]. Due to low mass and strong anisotropic bonding of carbon atoms, graphene and its related materials have got novel thermal characteristics [4]. Graphene has acquired most of its thermal characteristics from graphite and it carries the greatly anisotropic character of this crystal [5]. It has strength and rigidity comparable to those of diamond, and unique electronic pro
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