For many solid materials, inaccurate electrochemical phase diagrams have existed for a long term (> 50 years), because the used free energies have been inevitably affected by some technical issues and physical factors (e.g., defects in experimental samples).
To avoid those challenging problems in experiment and get accurate thermodynamic energies, we have designed a state-of-the-art computational approach, which involves
- high-throughput structural screenings using efficient density-functional-theory (DFT) method;
- accurate-energy calculations using high-level (expensive) DFT method.
This approach has been applied to study many transition metals and their compounds (oxides, hydroxides, and oxyhydroxides), and the obtained electrochemical phase diagrams are consistent with various electrochemical observations in recent decades (> 40 years), as well as many famous geological and biomagnetic phenomena in the Nature.
This work has been published:
"Reliable electrochemical phase diagrams of magnetic transition metals and related compounds from high-throughput ab initio calculations"
L.-F. Huang and J.M. Rondinelli, npj Materials Degradation 3, 26 (2019).
available online for free [URL]