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).

Webinar: Mat3ra 2D

Season 2, Episode 5: Thermodynamics: Surface Energy + Interface Energy

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Date: August 26, 2026, 07.30 PST / 10.30 EST / 16.30 Europe / 20.00 India / 22.30 Singapore / 23.30 Japan

Host: Timur Bazhirov

Presenter: Vsevolod (Seth) Biryukov

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Overview:

This webinar demonstrates how to compute thermodynamic properties—surface energy and interface energy—using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session will focus on practical workflows for obtaining and interpreting surface and interface thermodynamic quantities from atomistic simulations.

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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. Bulk reference calculation for Cu    
  5. Interface calculation for Cu/Si with optimal orientations      
  6. Isolated component calculations for graphene and Ni(111)    
  7. Interface calculation for graphene on Ni(111)      
  8. Interface 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 energy calcualtion for Cu/Si    
• Interface energy calculation for graphene on Ni(111)

4. Q&A

Hands-on session with discussion and questions

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