Mat3ra 2D, Season 2, Episode 4

This webinar presents practical workflows for computing key thermodynamic properties of materials — including formation energy, zero-point energy (ZPE), and phase diagrams — using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session focuses on how to set up, run, and interpret thermodynamic calculations from atomistic simulations, with examples covering formation energy for hBN, ZPE for graphene, and phase diagram analysis for the Mg–Al–Ca system.

Webinar: Mat3ra 2D

Season 2, Episode 4: Thermodynamics: Formation Energy, Zero Point Energy, Phase Diagram

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Date: July 29, 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—formation energy, zero-point energy (ZPE), and phase diagrams—using Quantum ESPRESSO from JupyterLab notebooks on the Mat3ra platform. The session will focus on practical workflows for obtaining and interpreting thermodynamic quantities from atomistic simulations.

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 thermodynamic calculations    
• Notebook structure: input → execution → results
• - Step-by-step workflow:
  1. Total energy calculations for elemental and compound systems    
  2. Formation energy calculation      
  3. Phonon calculations for ZPE      
  4. Phase diagram construction from formation energies
• Key parameters:
  1. K-point grids  
  2. Energy cutoffs      
  3. Convergence criteria    
  4. Supercell size for phonons

3. Results:

• Formation energy calculation for hBN  
• ZPE calculation for Graphene  
• Phase diagram discussion for the Mg–Al–Ca system

4. Q&A

Hands-on session with discussion and questions

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