Inspiration:

Solid Oxide Fuel Cells (SOFC) operates at more than 600 °C with both very oxidative and reductive environment. This makes it extremely hard to find a material that can seal SOFC. Screening of materials experimentally takes very long time. Here we employed theoretical approach and developed a descriptor that would allow us to quickly screen for materials that will “wet” the SOFC walls (and hence upon cooling it can form a seal), and will be stable in both environment. The method was done in VASP and analyzed by a Python package pymatgen.

Results:

The paper can be found here.

Stacks used: VASP, pymatgen