Probing the compound effect of spatially varying intrinsic defects and doping on mechanical properties of hybrid graphene monolayers
来源期刊：JOURNAL OF MATERIALS SCIENCE TECHNOLOG2020年第15期
论文作者：Kritesh Kumar Gupta Tanmoy Mukhopadhyay Aditya Roy Sudip Dey
文章页码：44 - 58
摘 要：Doping in pristine 2 D materials brings about the advantage of modulating wide range of mechanical properties simultaneously.However,intrinsic defects（such as Stone-Wales and nanopore） in such hybrid materials are inevitable due to complex manu facturing and synthesis processes.Besides that,de fects and irregularities can be intentionally induced in a pristine nanostructure for multi-synchronous modulation of various multi-functional properties.Whatever the case may be,in order to realistically analyse a doped graphene sheet,it is of utmost importance to investigate the compound effect of doping and defects in such 2 D monolayers.Here we present a molecular dynamics based investigation for probing mechanical properties（such as Young’s modulus,post-elastic behaviour,failure strength and strain）of doped graphene(C14 and Si) coupling the effect of inevitable defects.Spatial sensitivity of defect and doping are systematically analyzed considering different rational instances.The study reveals the effects of individual defects and doping along with their possible compounded influences on the failure stress,failure strain,Young’s modulus and constitutive relations beyond the elastic regime.Such detailed mechanical characterization under the practically relevant compound effects would allow us to access the viability of adopting doped graphene in various multifunctional nanoelectromechanical devices and systems in a realistic situation.
Kritesh Kumar Gupta1，Tanmoy Mukhopadhyay2，Aditya Roy1，Sudip Dey1
1. Department of Mechanical Engineering, National Institute of Technology Silchar2. Department of Aerospace Engineering, Indian Institute of Technology Kanpur
摘 要：Doping in pristine 2 D materials brings about the advantage of modulating wide range of mechanical properties simultaneously.However,intrinsic defects（such as Stone-Wales and nanopore） in such hybrid materials are inevitable due to complex manu facturing and synthesis processes.Besides that,de fects and irregularities can be intentionally induced in a pristine nanostructure for multi-synchronous modulation of various multi-functional properties.Whatever the case may be,in order to realistically analyse a doped graphene sheet,it is of utmost importance to investigate the compound effect of doping and defects in such 2 D monolayers.Here we present a molecular dynamics based investigation for probing mechanical properties（such as Young’s modulus,post-elastic behaviour,failure strength and strain）of doped graphene(C14 and Si) coupling the effect of inevitable defects.Spatial sensitivity of defect and doping are systematically analyzed considering different rational instances.The study reveals the effects of individual defects and doping along with their possible compounded influences on the failure stress,failure strain,Young’s modulus and constitutive relations beyond the elastic regime.Such detailed mechanical characterization under the practically relevant compound effects would allow us to access the viability of adopting doped graphene in various multifunctional nanoelectromechanical devices and systems in a realistic situation.
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