[meeting 30.04] kickoff

[aazocar]

Working title: ... mechanical behavior and phase transformations in atomistic simulations

Topics:

• Metadata and workflows for molecular dynamics
• Material system: Fe and Fe-C
• EAM and MLIP

Workflows: (pyiron_workflows)

• Free energies, pressure-induced phase transformation (@srmnitc)
• Twins and stacking faults (@DrTLuu )
• energy-volume curves with MD and DFT (@aazocar)

Other ideas discussed:

• tensile tests
• vacancies
• grain boundaries
• dislocations?

Papers:

• https://doi.org/10.1016/j.commatsci.2019.03.011
• http://dx.doi.org/10.1103/PhysRevB.86.144111

Next meeting:
14. May 11:00

[DrTLuu]

I have added iron interatomic potential

Will add Iron Carbon sometime today afternoon.

Also, will deliver stacking fault energy script.

[aazocar]

Meeting 14.05.25:

• discussed progress on phase transformation, EV curves, stacking fault
• next steps: continue collection of different property calculation workflows in all formats
• still needed: discussion on workflow environment, comparison with different potentials, ontology coupling
• next meeting: 05.06 at 11:00

[srmnitc]

Meeting 04.07.25

• SFE LAMMPS files and post-processing scripts added
• Will be converted to workflow steps and results will be validated
• All workflows will be standardised through python functions
• next meeting on 18.07 at 14:00

[srmnitc]

Meeting 18.07.25

• Next meeting on 29.08 at 14:00