Mechanical properties of monolayer antimony carbide: A molecular dynamics simulation

JW Yan and SY Chen, MATERIALS TODAY COMMUNICATIONS, 22, 100817 (2020).

DOI: 10.1016/j.mtcomm.2019.100817

In this study, molecular dynamics simulation is carried out to investigate the mechanical behaviors of monolayer antimony carbide. The optimal empirical potential is first screened out by compared with density functional theory among the existed 10 potentials. The in-plane Young's and shear moduli as well as Poisson's ratio are determined to be 383.2, 171.9 GPa nm and 0.394, respectively. The structural evolution of tensile fracture for monolayer Sb2C is studied by MD simulation to study its strength, stress-strain relationship and deformation mechanism. Natural frequencies of monolayer Sb2C are extracted by performing a fast Fourier transform (FFT) algorithm on the time history of atomic transverse displacement in MD simulation, which have been found to reach 0.707 THz. In order to unfold the small scale effect of nanomaterials, nonlocal elasticity theory based on the determined elastic properties is also employed to derive the equation of motion. It is found that the geometrical nonlinearity has a large effect on the vibration behaviors. The nonlocal parameter is finally determined by fitting the analytical solutions obtained by nonlocal theory with MD simulation.

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