PhaseDiagramApp

The Phase Diagram App uses density functional theory calculations from our database to generate 0K compositional and grand potential phase diagrams of two to four components. For details of our methodology and usage tips, please refer to the Phase Diagram App manual.

HTML5-compatible browser recommended, e.g., Chrome, Safari, Firefox (3.6 and above) and IE9. Non-interactive plots only for IE8.

Usage Examples >

Binary PD example. Select elements "Fe" and "P" by typing or picking them from the periodic table. Click the "Generate Phase Diagram" button. For binary systems, the full convex hull is shown where the y-axis is the formation energy and the x-axis is the composition variable.
Ternary PD example. Select elements "Li", "Fe" and "O" by typing or picking them from the periodic table. Click the "Generate Phase Diagram" button. Ternary PDs are shown as projections into composition coordinates.
Quaternary PD example. Select elements "Li", "Fe", "P" and "O" by typing or picking them from the periodic table. Click the "Generate Phase Diagram" button. Quarternary PDs are shown as a non-interactive 3D projections into composition coordinates.
Grand Potential PD example. Select elements "Li", "Fe", and "P" by typing or picking them from the periodic table. Select "O" as the open element from the dropdown list. Click the "Generate Phase Diagram" button. The grand potential phase diagram shows the phase evolution of the Li-Fe-P-O system as a function of oxygen chemical potential. Use the navigation buttons or slider to hop between chemical potential values.

PDApp version 0.3.

To cite the PDApp, please refer to these works.

Assign μ by temperature:
(Available only for H, O, N, F, and Cl; for other elements, enter μ directly)
K at 1 atm

Selected Elements:

S. P. Ong, L. Wang, B. Kang, and G. Ceder. "Li-Fe-P-O2 Phase Diagram from First Principles Calculations." Chemistry of Materials, 2008, 20(5), 1798-1807, doi:10.1021/cm702327g.

S. P. Ong, A. Jain, G. Hautier, B. Kang, and G. Ceder. "Thermal stabilities of delithiated olivine MPO₄ (M=Fe, Mn) cathodes investigated using first principles calculations." Electrochemistry Communications, 2010, 12(3), 427-430, doi:10.1016/j.elecom.2010.01.010.