Melting process of zigzag boron nitride nanoribbon

HTT Nguyen and TTT Hanh, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 106, 95-100 (2019).

DOI: 10.1016/j.physe.2018.10.029

Zigzag hexagonal boron nitride nanoribbon (h-BNNR) model in two- dimensional (2D) case is studied via molecular dynamics simulation. The model contains 10000 atoms interacted via the Tersoff bond order potential. Temperature is increased from 50 K to 7000 K in order to see the evolution of various thermodynamic quantities, structural characteristics, and the occurrence of liquid-like atoms upon heating to a molten state. Lindemann criterion for 2D case is calculated and used to observe the appearance of liquid-like atoms. Atomic mechanism is analyzed on the basis of the occurrence/growth of liquid-like atoms, the formation of clusters, coordination number, and ring statistics. The largest cluster does not contain all liquid-like atoms in the whole range of temperature in this study. After reaching a peak at the melting point of this model, the largest cluster slightly decreases indicating that the single largest cluster of liquid-like atoms tends to form a ring-like 2D liquid zigzag h-BNNR. Armchair h-BNNR is studied to compare with zigzag h-BNNR model. The melting point of armchair h-BNNR (3600 K) is close to the experimental results of hexagonal boron nitride (h-BN) (from 2800 K to 3600 K) whereas the one of zigzag h-BNNR (4522 K) is higher than that of armchair h-BNNR and plane h-BN.

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