Deformation of borophene sheet under uniaxial loading conditions: a molecular dynamics study

S Rawat and K Muktavat, PRAMANA-JOURNAL OF PHYSICS, 99, 172 (2025).

DOI: 10.1007/s12043-025-03024-0

Molecular dynamics simulations are employed to investigate the deformation response of borophene sheet for tension along the armchair direction under two different loading conditions. The stress-strain behaviour of borophene is found to be almost similar for the two loading conditions. The value of Young's modulus (388 N/m) at 1 K is greater than the Young's modulus (309 N/m) of graphene showing greater stiffness of borophene in this configuration. The peak stress decreases with an increase in temperature for both the loading conditions and the decrease in peak stress with temperature can be well described by an exponentially decaying function. The stress-strain behaviour is almost insensitive to the applied strain rate for both loading conditions. The pre-existing defects significantly affect the peak tensile stress. A void formed by vacancies in the system has a greater effect on peak tensile stress than a random distribution of the same number of vacancies in the system.

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