nmdl-mizo / interface_master

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

Interface master

GitHub Pages

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

截屏2024-03-14 10 26 56

image

Requirements

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)