Effects of Preexisting Cracks on Tensile Behavior and Deformation Mechanism of Boron Nitride Nanoribbons

Published: 16-02-2021| Version 1 | DOI: 10.17632/dxhth5tgn4.1
Reza Rezaei,
Seyed Mehdi Vaez Allaei


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 1 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, the nanoribbon is read, equiliberated, and stretched by the given starin rate. The potential parameters "3 BCN_2000.tersoff" is used in the input script to determine the interactions between the material atoms.