Effects of Preexisting Cracks on Tensile Behavior and Deformation Mechanism of Boron Nitride Nanoribbons: a Molecular Dynamics Investigation

Published: 27 September 2021| Version 2 | DOI: 10.17632/dxhth5tgn4.2
Reza Rezaei,


Using these dada files one can create and simulate a boron nitride nanoribbon with a preexisting crack at the middle stretched with a strain rate of 0.001 along the zigzag direction.


Steps to reproduce

First, the initial structure of the boron nitride nanoribbon is constructed by running the FORTRAN code "Ini_Conf_BoronNitride.f90." The output is a file named data_1.bn used in the next step. Then, by running the LAMMPS input script "in.bnnr," the nanoribbon is read, equiliberated, and stretched by the given starin rate. The potential parameters "BCN_2000.tersoff" is used in the input script to determine the interactions between the material atoms.


University of Tehran Department of Physics


Molecular Dynamics Study, Materials Characterization