This python package helps you create orthogonal grain boundary supercells for atomistic calculations. The code is based on the coincident site lattice (CSL) formulations for cubic materials (sc, bcc, fcc, diamond). I intend to extend it to hcp structures soon. This code produces a final structure to be read in [LAMMPS](https://lammps.sandia.gov/).
If you want to run DFT calculations you can use [Ovito](https://ovito.org/index.php/download) to output a POSCAR file from this LAMMPS input structure.
This python package helps you create orthogonal grain boundary supercells for atomistic calculations. The code is based on the coincident site lattice (CSL) formulations for cubic materials (sc, bcc, fcc, diamond). I intend to extend it to hcp structures soon. This code produces a final structure to be read in [LAMMPS](https://lammps.sandia.gov/) or [VASP](https://www.vasp.at/).
# Overview
There are two main scripts: [_csl_generator.py_](./csl_generator.py) and [_gb_generator.py_](./csl_generator.py) which you need to use in this order to produce the final grain boundary (GB) structure.
In this README I will explain the steps to use the code in the Linux Terminal and I have also attached two _jupyter notebooks_ ([Usage_of_GB_code.ipynb](./Usage_of_GB_code.ipynb), [Dichromatic_pattern_CSL.ipynb](./Dichromatic_pattern_CSL.ipynb)) which describe how the code can be accessed and used in the notebooks by various examples. These notebooks have extra functionality. The former is for the general usage of the code with some tips to locate GBs of interest, the latter depicts how CSL construction can be used for different purposes.
You can use [this link](https://mybinder.org/v2/gh/oekosheri/GB_code/master) for an interactive Jupyter notebook environment provided by Binder. [](https://mybinder.org/v2/gh/oekosheri/GB_code/master)
To use it locally, you would need python3 and numpy1.14 for the main scripts and additionally matplotlib and pandas to use the auxilliary Jupyter notebooks. For installation simply clone or download the code in your terminal.
To use it locally, you need python3 and numpy1.14 for the main scripts and additionally matplotlib and pandas to use the auxilliary Jupyter notebooks. For installation simply clone or download the code in your terminal.
# Usage
To pick a grain boundary 5 degrees of freedom need to be fixed: rotation axis, rotation angle and GB plane orientation.
