Interface master

A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).

Functions

1. Searching for 3D and 2D CSLs by rotating along an axis;
2. Build an approximate CSL interface according to a pre-determined approximate disorientation;
3. Generate exact CSL interfaces;
4. Sampling Rigid Body Translation, aka, RBT in CNID

Installation

pip install git+https://github.com/nmdl-mizo/interface_master

or

git clone https://github.com/nmdl-mizo/interface_master
cd interface_master
pip install .

Automatically generate heterogeneous interfaces without repeating identical ones; and ensure to get minimum-sized supercell, and giving information of the rational coordinates

Requirements

• python3
• pymatgen
• matplotlib
• gb_code
• numpy (requirements already satisfied by installing pymatgen)

Documentation

Documentation including tutorials is available (only for development branch).

Tutorials are ready on Google Colab.

How to cite

If you use the interface_master, please cite the following articles [1][2].
[1] "interface_master: Python package building CSL and approximate CSL interfaces of any two lattices -- an effective tool for interface engineers"
Y. S. Xie, K. Shibata, and T. Mizoguchi, ArXiv:2211.15173 (https://arxiv.org/abs/2211.15173).

[2] "A brute-force code searching for cell of non-identical displacement for CSL grain boundaries and interfaces"
YS. Xie, K. Shibata, and T. Mizoguchi
Comp. Phys. Comm. 273 (2022) 108260-1-8 (https://www.sciencedirect.com/science/article/pii/S0010465521003726)