The Dependence on the Armchair/zigzag Edge Ratio of the Melting Process of Armchair Hexagonal Boron Nitride Nanoribbon

Abstract

The dependence on the armchair/zigzag edge ratios of armchair hexagonal boron nitride nanoribbon (h-BNNR) is investigated by molecular dynamics simulation. To do that, initial configurations with eight different armchair/zigzag edge ratios (0.017377, 0.069510, 0.278481, 0.434782, 1.724409, 6.968254, 10.745098, and 43.88) of armchair h-BNNR containing the same number of atoms (10000 identical atoms of B and N) are heated from 50 K to 7000 K via Tersoff potential. The initial (0.017377 armchair/zigzag ratio) and the final (43.88 armchair/zigzag ratio) configuration strongly affect the melting process of armchair h-BNNR: The 0.017377 armchair/zigzag configuration has a high value of the melting point (5300 K) in comparison to the left seven cases; The melting process of the 43.88 armchair/zigzag ratio configuration is strongly affected by the finite size effects. The melting point of the left six configurations is not affected by the armchair/zigzag edge ratio much and the average value of the melting point for these cases is 4180 K. In the case of 10000 atoms in the configuration, the critical armchair/zigzag edge ratio is found at 10.745098. At this critical armchair/zigzag edge ratio, the melting point fluctuates a bit about 4040 K when the number of atoms in the configuration is increased from 10000 to 25600 atoms. Note that, the melting point of the configuration having this critical armchair/zigzag ratio will not be affected much when the number of atoms in the configuration is increased.