Automation of thermodynamic modeling with application to Hf-Mo system. All work is distributed across XXX Jupyter notebooks:
- Demo of Phase Name database - to show the structure information.
- Structures builder function - to genrate the endmembers, dilute and SQS.
- Demo of getting data from dfttk MongoDB - to generate DFT ESPEI input json file.
- Demo of getting data from dilute strucuture - to generate dilute structures ESPEI input json file.
- Demo of getting data from BCC SQS - to generate SQS structures ESPEI input json file.
- Parameter selection - to generate DFT+Machine learning phase diagram.
- MCMC - to optimize the phase diagram.
- Demo of binary ploting - demostrate the 9 element multi-component system (Cr-Hf-Mo-Nb-Ta-Ti-V-W-Zr) phase diagram calcuation using Pycalphad.