The molecular dynamics study of boron-nitride nanosheet roughness after atomic bombardment process

R Sabetvand and D Toghraie and M Hekmatifar, JOURNAL OF MOLECULAR LIQUIDS, 331, 115733 (2021).

DOI: 10.1016/j.molliq.2021.115733

In this computational study, themolecular dynamics (MD) methodwas used to describe the surface roughness of Boron-Nitride (BN) nanosheets after Boron (B) and Nitrogen (N) atoms bombardment at various temperatures/pressures. In our MD simulations, the atomic interactions of nanostructures are based on Tersoff and LennardJones functions. Our calculations show the temperature of BN nanosheet is an essential parameter in the atomic bombardment process. Numerically, by temperature increasing from T=250 K to T=350 K, the surface roughness amplitude varies from 0.56 A/0.51 A to 1.05 A/0.63 A in ideal/defected nanosheets. Further, the pressure effects on the behavior of simulated nanostructures were reported in our study. We show that, by pressure increasing from 0 bar to 3 bar, the surface roughness amplitude in ideal/defected BN nanosheets converged to 0.91 A/0.44 A after the atomic bombardment process. (C) 2021 Elsevier B.V. All rights reserved.

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