mat-electrochemical-window

To calculate the electrochemical stability window, use pymatgen to build a PhaseDiagram from Materials Project data and derive transition chemical potentials. The calculation evaluates grand-potential stability across chemical-potential intervals to determine reduction and oxidation bounds for the target material.

Reduction and oxidation voltage limits are the electrochemical stability window bounds mapped from chemical potential limits to voltages versus the elemental reference. They define the intrinsic thermodynamic stability range of a material against a specified mobile working ion, such as Li/Li+.

Yes, you can calculate electrochemical window bounds by providing a Materials Project mp-id and specifying the mobile ion. The calculation uses Materials Project data to construct phase diagrams and perform grand-potential stability checks for the target composition.

When a phase is metastable with E_hull greater than zero, the electrochemical stability window calculation returns zero-volt bounds. Explicit notes indicate that pseudo-stability bounds can be forced onto the hull if metastable phases need to be evaluated.

Yes, the electrochemical stability window calculation uses standard zero-Kelvin phase diagram methods via pymatgen transition chemical potentials. It computes voltage limits by evaluating grand-potential stability screening across chemical-potential intervals to identify bounding facets.

A zero-volt electrochemical stability window indicates the phase is not thermodynamically stable, with E_hull greater than zero meV per atom. The calculation returns zero bounds for unstable phases, though pseudo-stability bounds can be forced onto the hull if needed.