Outstanding thermo-mechanical properties of graphene-like B 3 C 3 and C 3 N 3
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Outstanding thermo‑mechanical properties of graphene‑like B3C3 and C3N3 Ahmet Emin Senturk1 Received: 22 March 2020 / Accepted: 26 June 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Experimentally fabricated two-dimensional (2D) carbon-based nanomaterials have received significant attention because of their ultra-high physical properties, in recent years. In this manuscript, the thermal conductivity (TC) and mechanical response of 2D B3C3 and C3N3 structures are studied in detail, using molecular dynamics (MD) simulations. Their superior mechanical properties (Young’s modulus, ultimate tensile strength and failure strain) and TC make an excellent candidate for various applications of nanodevices. The mechanical properties of these 2D structures are also examined at five various temperatures up to 900 K along with the different loading directions and various strain rates from 107 to 109 s−1. MD results demonstrate that the mechanical properties of these 2D structures gradually decrease as temperature increases, due to the weakening effect of high temprerature. Additionally, when the strain rate increases, it is revealed that the mechanical properties show an increasing trend. Furthermore, at 300 K, the failure processes of these 2D structures are studied. MD simulations results demonstrate that these structures show brittle failure mechanism. On the other hand, various types of structural defects occurs during the production process and so these defects affect the physical properties of these structures adversely. Accordingly, the effects of various atom types, such as, N, B and C, vacancy defects on the mechanical properties and TC of these structures were investigated. The existence of vacancy defects in these structures reduces the TC and mechanical properties significantly by increasing the concentrations of defects. Finally, non-equilibrium MD simulations results indicate exceptionally high TC values of these structures. Keywords Molecular dynamics · Graphene-like structures · Mechanical properties · Thermal conductivity · Defects
1 Introduction Since the first reported observation of graphene, two-dimensional (2D) carbon-based nanomaterial with honeycomb atomic lattice has captured remarkable attention due to its wide variety of outstanding properties. Graphene, which is the most prominent member of 2D nanomaterials, exhibits highly promising electronic and crystalline properties [1–3], superior thermal [4] and mechanical [5] properties. Due to the exceptionally high properties of graphene, researchers are enthusiastic to synthesis and design of other 2D nanomaterials. However, graphene, a semi-metalic material, has no band-gap and so it is limited to utilize the application of graphene in post-silicon electronics as nanotransistors. In * Ahmet Emin Senturk [email protected] 1
Department of Industrial Engineering, Maltepe University, Maltepe, 34857 Istanbul, Turkey
recent years, several researchers have investigated to solve the electronic band-gap rest
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