Melting of Holey Boron - Nitride nanosheet using molecular dy-namics simulation

In this study, we used the software package LAMMPS for investigating the melting of Holey Boron-Nitride nanosheet. The Tersoff potential is used to describe the interactions among the boron and nitrogen atoms. We applied periodic boundary conditions in the X, Y and Z direction. Also, all systems are equilibrated in the NPT ensemble at the ambient condition. By calculating the quantities of potential energy, the total energy of the system and the mean square displacement of atoms, the equilibration and phase transition of the nanostructure were investigate. The results show that the Holey Boron - Nitride nanosheet has a relatively high melting temperature. The melting point and the beginning of the phase transition process is almost at ۳۶۰۰ k.

کلیدواژه ها:

Holey Boron - Nitride ، Melt ، Molecular dynamics simulation