Iranian Nanotechnology Society International Journal of Nanoscience and Nanotechnology 1735-7004 15 1 2019 03 01 Elastic Properties and Fracture Analysis of Perfect and Boron-doped C2N-h2D Using Molecular Dynamics Simulation 11 19 34400 EN A. Ameri 1Department of Mechanical Engineering, Faculty of Engineering, University of Guilan, P.O.Box 3756, Rasht, Iran. Sh. Ajori 1Department of Mechanical Engineering, Faculty of Engineering, University of Guilan, P.O.Box 3756, Rasht, Iran. Department of Mechanical Engineering, Faculty of Engineering, University of Maragheh, P.O.Box 83111-55181, Maragheh, Iran. 0000-0002-6662-978X R. Ansari Department of Mechanical Engineering, Faculty of Engineering, University of Guilan, P.O.Box 3756, Rasht, Iran. Journal Article 2017 02 05 <em>   This paper explores the mechanical properties and fracture analysis of C2N-h2D single-layer sheets using classical molecular dynamics (MD) simulations. Simulations are carried out based on the Tersoff potential energy function within Nose-Hoover thermostat algorithm at the constant room temperature in a canonical ensemble. The influences of boron (B) doping on the mechanical properties, i.e. Young’s and bulk moduli and ultimate strength and strain of C2N-h2D single-layer sheets are studied and the effects of size and doping percentage on the aforementioned properties are explored.  The results demonstrate lower strength and stiffness of C2N-h2D single-layer sheets compared to graphene. It is also demonstrated that unlike the strength of C2N-h2D single-layer sheet, the stiffness of C2N-h2D single-layer sheet is larger than that of silicene nanosheet. In addition, it is observed that doping of B atoms on C2N-h2D single-layer sheets intensely reduces the mechanical properties, whereas this reduction increases by rising the percentage of B-doping. Furthermore, the fracture process of C2N-h2D and B-doped C2N-h2D single-layer sheets is illustrated.</em> https://www.ijnnonline.net/article_34400_667ea75a7895da024f6298f05f3b658d.pdf