Analysis of ZrFe12Si2B stability including energy above hull and phase diagram
The stability analysis provides key metrics that help determine whether ZrFe12Si2B is thermodynamically stable. These calculations are based on the Orb v3 Machine Learning Interatomic Potential (MLIP) model, which compares the material's energy to known stable phases in the chemical space.
Metric | Value |
|---|---|
Energy above hull | 0.255 eV/atom |
Formation energy | -0.040 eV/atom |
Predicted stable | No |
The energy above hull (E_above_hull) represents how much higher in energy ZrFe12Si2B is compared to the convex hull of stable phases. A value of 0 eV/atom indicates the material is on the convex hull and is thermodynamically stable. Higher values suggest the material may decompose into more stable phases. The formation energy indicates how stable the material is relative to its constituent elements.
If ZrFe12Si2B is predicted to be unstable, it will decompose into the following stable phases. The amounts shown represent the relative proportions of each decomposition product.
Formula | Amount |
|---|---|
Fe3Si | 0.35 |
Zr6Fe16Si7 | 0.15 |
ZrB2 | 0.09 |
Fe | 0.40 |
The phase diagram below shows the convex hull of stable phases in the chemical space. The position of ZrFe12Si2B relative to the stable phases is shown. If the material lies on the hull (the black line), it is stable. If it lies above the hull, the material is predicted to decompose into the stable phases shown in the decomposition products table above.
Interactive phase diagram showing stability of ZrFe12Si2B