Chemical-potential stability diagrams.
Enter a two- or three-element compound and a consistent phase dataset to choose conditions for defect calculations.
The note below describes the published preset. The interactive diagram uses the current inputs in the calculator.
Paper reconstructions: Table 1 host (−10.25 eV) · Text host (−10.43 eV) · Paper
SrTiO₃ stability region
2D shows X versus Y. Z is calculated from the host equality. Selecting an assigned element swaps the two axes.
Exports follow label and selected-point visibility and omit the captions below the diagram. PNG: 2400 pixels wide, 8 inches at 300 dpi.
Calculated from the current target and enabled phases. Recalculate after editing your energies.
Display ranges Δμ in eV / atom
Auto frames the host with nearby phase faces. Widen the ranges to see more of the surrounding surfaces. These limits affect only the view.
The stable region lies on the host-equilibrium plane in 3D chemical-potential space. Drag to rotate; use arrow keys or sliders to rotate and tilt, and + / − to zoom. Click the shaded region or a vertex to select a condition. All axes use equal eV scales.
Selected condition
InteriorBoundary vertices / endpoints
Derived inequalities
Every enabled phase obeys Σ nᵢ Δμᵢ ≤ ΔHf. The host equality eliminates one potential; all elemental Δμᵢ ≤ 0.
Method & DFT workflow
This is a zero-temperature, bulk phase-stability model for an entered set of competing phases. Its allowed region is conditional on that set being complete.
Binary hosts have one independent chemical potential: a ΔμA + b ΔμB = ΔHf. Their stable host region is an interval, shown as a number line or a line segment in the two-potential plane. The other potential is calculated automatically. A finite binary interval is a normal stability window; only a collapsed point is marginal.
In the 3D phase-faces view, each surface satisfies its phase equality Σ nᵢ Δμᵢ = ΔHf and every other phase inequality, including the host. The pink surface is the host stability polygon. Display bounds clip otherwise unbounded surfaces; the bounding box is not a thermodynamic phase. Clicking another phase reports its chemical potentials separately from the host defect condition.
In total-energy mode, ΔHf = Ecell / formula units − Σ nᵢ μᵢ⁰. In eV/atom mode, the energy is first multiplied by the number of atoms in the entered formula. All reported chemical potentials are in eV/atom.
For a defect, with nᵢ positive for atoms added: Eᶠ = Edefect − Ehost − Σ nᵢ μᵢ + q(EF + EVBM) + Ecorr. Use absolute μᵢ = μᵢ⁰ + Δμᵢ with raw total-energy differences. Charge corrections and Fermi-level dependence are outside this prototype.
Include relevant elemental, binary, ternary, and polymorph competitors. Direct OUTCAR/vasprun.xml parsing, temperature/pressure conversion, and automatic phase discovery are not included. No numerical DFT accuracy is implied by the displayed decimal places.
Workflow inspired by inspection of Chesta’s interface resources and sample-file structure. Independently written solver and interface; no Chesta code, data, or assets are bundled.
Background: Materials Project: chemical-potential diagrams.