Temperature-dependent mechanical properties of black and blue phosphorene by molecular dynamics simulations

X Chang and NQ Yin and HC Li, MATERIALS RESEARCH EXPRESS, 6, 115043 (2019).

DOI: 10.1088/2053-1591/ab4661

Wehave studied the mechanical properties of black phosphorene (black P) and blue phosphorene (blue P) at different temperatures using molecular dynamic simulations. It is obviously found that the blue P has isotropic mechanical properties, comparing with the anisotropy of black P. This different properties between the two phosphorene allotropes results from their different structures. The calculation has demonstrated temperature has weak effect on the Young's moduli of black and blue P. In contrast, for the black and blue P, the values of fracture stress decrease linearly as the temperature increases. On the whole, the reduction of the fracture strain is rapid at lower temperature region. Our simulation results are in qualitative agreement with the previous theoretical calculations.

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