Graphene Grain Boundaries - Simulated

This a repository of graphene grain boundary structures generated numerically with our centroidal Voronoi tessellation (CVT) based algorithm (see manuscript link below for a description of the method; the code for GB generation can also be found below). All boundaries are periodic in the GB direction. The boundaries generated with the CVT method are relaxed with molecular dynamics (MD). All MD is performed by using the LAMMPS code and the AIREBO empirical potential. The atomic positions are relaxed with a conjugate-gradients algorithm, followed by a NVT run at T = 300K for 10 pico-seconds. Finally the atomic positions are relaxed again with conjugate-gradients algorithm.

The files are stored in a simple ascii format. The name of the files is thetaM_thetaL.xyz, where thetaM and thetaL are the misorientation and the line angles, respectively. For instance, 35_1.xyz corresponds to the boundary with misorientation of 35 degrees and line angle of 1 degree. The first line of the file lists the misorientation and the line angle, while the second line gives the x, y and z dimensions of the simulation box (orthogonal). The third line is blank, followed by the three atomic coordinates per line. As an example, the file 35_1.xyz is as follows:

35 1 # Misorientation and line angles

50 1229.97 10 # Simulation box

13.492 330.338 5.1088 # Coordinates of atom 1

11.7962 977.825 4.85863 # Coordinates of atom 2

24.6212 974.44 4.14612

26.9529 969.999 4.68824

25.5643 969.669 4.69433

24.5174 970.663 4.6527

...

These files were generated by Ashivni Shekhawat [last name dot first name AT gmail.com], and can be accessed at this Google Drive repository.

Alternate link for the .cfg files (similar to .xyz) is here.

The associated manuscript can be found here: [LINK to be added after publication]

GB Generation Code

Update! The GB generation code is now hosted on a GitHub repository at this URL:

https://github.com/ashivni/Graphene

The previous builds have been removed. Please use the above repo to access the most updated version of the code.