Synthesis Planner
Shortlist precursor routes, compare their tradeoffs, and explore how temperature and gas pressure change their thermodynamic selectivity. Build experiment cards with calculated quantities for every firing and record your own protocol choices. The ranking uses driving forces, inverse hull energy and pairwise interfaces after Chen et al., Nat. Synth. 2024. Copy a card or the complete plan to preserve the calculations and experimental assumptions.
BaCO3 + TiO2 in air, with Ba2TiO4 as the known intermediate
Provide thermodynamic entries and a target to plan a synthesis.
How the ranking works
- Reaction energy per atom of target at the chosen temperature: solids keep their 0 K computed energies, open gases get μ(T, p) = Hf − T·S + kT ln(p/p°), so carbonate decomposition and O2 release turn on with temperature. The downhill window is the temperature range where a gas-exchanging reaction is downhill: above a lower bound when it releases gas, below an upper bound when it takes gas up. It is not a recommended firing temperature.
- Competing phases: every near-hull phase that the same precursor mixture can form, with its driving force per atom of reacting mixture (pymatgen InterfacialReactivity convention). The selectivity margin is the target's driving force minus the strongest competitor's; negative means the target is thermodynamically favored.
- Inverse hull energy: how far the target sits below the hull of all other reachable phases at its own composition; larger means intermediates are less likely to persist.
- Practicality from a library of commercial precursors (hygroscopic, air-sensitive, hazards, decomposition and melting points). These unreferenced notes are separated from calculated quantities and user-supplied experimental choices.