Mechanical properties of graphene-like BC3; a molecular dynamics study

RK Zahedi and AHN Shirazi and P Alimouri and N Alajlan and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 168, 1-10 (2019).

DOI: 10.1016/j.commatsci.2019.05.053

Experimentally fabricated two-dimensional materials have lately evoked significant attention in the nanodevice fabrication industry. In this manuscript, we study the mechanical response of crystalline boron- carbide with BC3 stoichiometry, which is a novel two-dimensional (2D) graphene-like material. Its excellent electrical, thermal and mechanical properties make it an exceptional candidate for a wide range of applications. However, different type of defects created during the production process or device assembly may deteriorate its remarkable mechanical properties. Hence, the purpose of this study is to investigate the mechanical properties of pristine and defective BC3 nanosheets through classical molecular dynamics (MD) simulations. Therefore, we study for the first time the influence of several crack lengths and notch diameters on the mechanical response at different temperatures under uniaxial tensile loading. Our results indicate that larger cracks and notches decrease the strength of 2D graphene-like BC3 nanosheets. Additionally, it was revealed that a temperature increase induces a weakening effect on the tensile strength of BC3 monolayer. Our MD results not only highlight the outstanding mechanical properties of graphene-like BC3, but also reveal its advantages regarding its thermo- mechanical properties, which are critical for the design of nanodevices.

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