Welcome to GB Kinetics documentation!

GB Kinetics is an open source python library to explore mechanisms for Grain Boundary (GB) migration mediated by nucleation and glide of disconnections. Some key features are:

1. Generation of bicrystals using bicrystallographic data from oILAB.

2. Exploration of energy landscape of GB microstates using \(\gamma\)-surface method.

3. Creation of atomic configurations for motion of GB due to nucleation and glide of any disconnection mode.

4. Calculation of Minimum energy path (MEP) GB motion using Nudged Elastic Band (NEB) method.

For citing the GB Kinetics project, consider the reference

Himanshu Joshi, Ian Chesser, Brandon Runnels, and Nikhil Chandra Admal. “Energetics of the nucleation and glide of disconnection modes in symmetric tilt grain boundaries.” arXiv preprint arXiv:2504.16854 (2025).doi : https://doi.org/10.48550/arXiv.2504.16854

Author: Himanshu Joshi

Note

This repository is under active development.

Contents

• Download
• Installation
• Theory
• Data
• Grid Search Example
• GB Kinetics Example
• Source

Indices and tables

• Index

• Module Index

• Search Page