Influence of Stone-Wales Defect on Graphene Friction: Pinning Effect and Wrinkle Modification

Published: 24 August 2019| Version 2 | DOI: 10.17632/8p4brg9wr2.2
Bin Shen


We upload the LAMMPS input files used to produce the findings in Influence of Stone-Wales Defect on Graphene Friction: Pinning Effect and Wrinkle Modification. These files are stored in each "in" folders. These data can be reproduced by redoing the simulation in LAMMPS. We indicate the direction and load in the names of the folders. 0d means sliding process along the x-axis and 90d means sliding along the y-axis. The load is shown by "_xl", for example, 200l means a simulation with a load of 200 nN. The folders begin with sw means simulations with a SW defect in the middle. The folders begin with p means simulations on pristine graphene. If someone do the simulations, among the output files, files end with "_sliding" contain data about the whole tip. Files with other endings contain data about atoms in different parts, including the single-layer graphene, the tip, the top layer of the substrate and the bottom layer of the substrate. Gr means graphene while tip means tip atoms. We plot the lateral force of the spring according to the data in all the "_sliding" files. There are several peaks that draws our attention and we analyze the force of tip and graphene atoms at these moments by using the data in "_tipsliding" and "_grsliding" files. The pinning effect is found by comparing the force of tip atoms in defective and pristine simulations. The wrinkle modification effect is found when we compare the position of graphene atoms at the abnormal peak. The output data is too large to be all uploaded. As we mainly analyze the simulation results along x-axis with a normal load of 100 nN, the results of this simulation, defective and pristine, are uploaded.



Shanghai Jiao Tong University


Molecular Dynamics Simulations of Surface Phenomena, Tribology