eisenforschung / cm-journal-club Goto Github PK

While it's probably unlikely anyone will use this except to read, I still think we should consider adding a license (BSD as in pyiron?). I guess most of the code is from me and @samwaseda, so as long as you agree it shouldn't be a problem.

I would like to calculate phase diagrams for interatomic potentials and even DFT. While this is a challenging topic, with a lot of questions to address, Yuri Mishin seems to be able to calculate phase diagrams for interatomic potentials:

• NiAl: https://www.sciencedirect.com/science/article/pii/S1359645403007262
• NiCr: https://iopscience.iop.org/article/10.1088/1361-651X/aae400

He is using https://vcsgc-lammps.materialsmodeling.org and others use cluster expansion, like:

• AuCu: https://iopscience.iop.org/article/10.1088/1361-648X/ab1bbc

Finally Joerg and @sudarsan-surendralal presented the calculation of phase diagrams directly from MD. I would like to compare different methods to calculate phase diagrams. I started with the NiCr potential using SQS structures and the quasi-harmonic approximation. The results are available at:

• repo: https://gitlab.com/jan-janssen/NiCr-pyiron-example
• mybinder: https://mybinder.org/v2/gl/jan-janssen%2FNiCr-pyiron-example/master?filepath=calculation.ipynb

Still I am currently struggling how to combine the individual calculations, so I though we organise a meeting to get everybody involved who is interested. @liamhuber @samwaseda @sudarsan-surendralal @pmrv @raynol-dsouza are you interested?