Mo3Ni: enthalpy of formation
5 accepted literature formation-enthalpy value(s) (DFT 5).
Systems: Mo–Ni
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -4.063 kJ/mol (basis unstated) | Ni0.25Mo0.75 | DFT | first-principles | Mo–Ni | [1] Zhou 2005 | Table 2, p. 4, row 31 report | ||
| -4.063 kJ/mol (basis unstated) | Ni₀.₂₅Mo₀.₇₅ | 0 | DFT | first-principles | Mo–Ni | [1] Zhou 2005 | Table 2, p. 4, row 31 report | |
| 9.145 kJ/mol (basis unstated) | Ni₀.₂₅Mo₀.₇₅ | 0 | DFT | first-principles | Mo–Ni | [1] Zhou 2005 | Table 2, p. 4, row 28 report | |
| 9.145 kJ/mol (basis unstated) | Ni0.25Mo0.75 | DFT | first-principles | Mo–Ni | [1] Zhou 2005 | Table 2, p. 4, row 28 report | ||
| 18.85 kJ/mol-atom | Mo3Ni | DFT | first-principles calculations | Mo–Ni | [2] Zhou 2009 | Table 6, p. 7, row 39 report |
Uncertainty budget
Components kept separate, in the value's unit (literature SCHEMA.md, UNCERTAINTY_CALIBRATION.md): effective = max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter). The method floor is the robust between-study scatter of the method class in ORCHID (calibrated) or a documented prior; printed values and printed uncertainties are unchanged.
| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---|---|---|---|---|---|---|---|---|
| -4.063 | kJ/mol (basis unstated) | 5.000e-4 | 3.929 (dft, calibrated) | 3.929 | ||||
| -4.063 | kJ/mol (basis unstated) | 5.000e-4 | 3.929 (dft, calibrated) | 3.929 | ||||
| 9.145 | kJ/mol (basis unstated) | 5.000e-4 | 3.929 (dft, calibrated) | 3.929 | ||||
| 9.145 | kJ/mol (basis unstated) | 5.000e-4 | 3.929 (dft, calibrated) | 3.929 | ||||
| 18.85 | kJ/mol-atom | 0.005 | 3.929 (dft, calibrated) | 3.929 |
Sources
- S.H. Zhou, Y. Wang, C. Jiang, J.Z. Zhu, L.-Q. Chen, Z.-K. Liu, First-principles calculations and thermodynamic modeling of the Ni–Mo system, Materials Science and Engineering: A 397, 288-296 (2005). doi:10.1016/j.msea.2005.02.037
- S.H. Zhou, Y. Wang, L.-Q. Chen, Z.-K. Liu, R.E. Napolitano, Solution-based thermodynamic modeling of the Ni–Ta and Ni–Mo–Ta systems using first-principle calculations, Calphad 33, 631-641 (2009). doi:10.1016/j.calphad.2009.06.006