Grain Boundary Project

Angle-Defined Grain Boundary Generator.

Step 1: Choose Bulk Phase

Select from examples: Or enter MP ID:

Step 2: Structure Size (Angstroms)

Grain Boundary Width: Grain Boundary Length:

Grain A Thickness: Grain B Thickness:

Step 3: Grain Boundary

Phase A Tilt Angle: Phase B Tilt Angle: Relative Twist Angle:

Step 4: Additional Parameters

Choose Vacuum Thickness (Angstroms) Choose Gap Thickness (Angstroms)

Minimize (Non-Orthogonal) Structure

Step 5: Display Options

Atom Scale:

Show Bounding Box

Acknowledgements

The Materials Project
AimsGB
PyMatGen
3Dmol.js
Atomic Simulation Environment

Full References Can be Found Here

References

Please Cite The Grain Boundary Project in Your Work!

Cite This Project

Contact

Reach out with any comments, questions, or concerns!

ahgesch@crimson.ua.edu
1021 North Engineering Research Center, 251 Shelby Ln, Tuscaloosa, AL 35401

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