Mat3ra 2D, Season 2, Episode V

This webinar presents practical workflows for computing key thermodynamic properties of surfaces and interfaces — including surface energy and interface energy — using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session focuses on how to set up, run, and interpret these calculations from atomistic simulations, with examples covering surface energy for Si(001) and interface / adhesion energy for graphene on Ni(111).

Agenda:

1. Introduction    

• Recap of the Mat3ra-2D workflow and previous results    
• How to run calculations from the notebooks

2. Methodology    

• Notebook workflow: open, log in, set up calculation, submit job, view results  
• Load structures for surface and interface energy calculations  
• Notebook structure: input → execution → results  
• Step-by-step workflow:
  1. Bulk reference calculation for Si
  2. Slab calculation for the Si(001) surface      
  3. Surface energy calculation from slab and bulk reference energies  
  4. Isolated component calculations for graphene and Ni(111)      
  5. Interface calculation for graphene on Ni(111)
  6. Interface / adhesion energy calculation from combined and isolated reference energies
• Key parameters:
  1. K-point grids  
  2. Energy cutoffs    
  3. Convergence criteria

3. Results:

• Surface energy calculation for Si(001)    
• Interface / adhesion energy calculation for graphene on Ni(111)

4. Q&A

Hands-on session with discussion and questions

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