HfNi: enthalpy of formation
4 accepted literature formation-enthalpy value(s) (model 3, DFT 1); Materials Project -50.09 kJ/mol-atom (mp-aaacfyaa); OQMD -50.079 kJ/mol-atom (oqmd-30515).
Systems: Hf–Ni
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -50.06 kJ/mol-atom | NiHf(B33) | 298.15 | model | Hf–Ni | [1] Ross 2018 cites Berche 2016 doi | Table 1, p. 4, row 9 report | ||
| -50 kJ/mol-atom | NiHf(B33) | 298.15 | model | Hf–Ni | [1] Ross 2018 | Table 1, p. 4, row 8 report | ||
| -41.77 kJ/mol-atom | NiHf(B2) | 298.15 | model | Hf–Ni | [1] Ross 2018 | Table 1, p. 4, row 10 report | ||
| -50.06 kJ/mol (basis unstated) | B33-HfNi | 0 | DFT | DFT | Hf–Ni | [2] Berche 2016 | Table 2, p. 4, row 5 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 |
|---|---|---|---|---|---|---|---|---|
| -50.06 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -50 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -41.77 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -50.06 | kJ/mol (basis unstated) | 0.005 | 7.858 (dft, calibrated) | 7.858 |
DFT formation energies
Lowest-energy entries at this composition. Materials Project and OQMD use different energy references and are never averaged. 1 eV/atom = 96.485 kJ/mol-atom.
| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---|---|---|---|---|---|
| Materials Project | mp-aaacfyaa | -50.09 | -0.519151 | Cmcm | 0 | 0 | no |
| OQMD | oqmd-30515 | -50.079 | -0.519031 | Cmcm | 0 | 0 | no |
| OQMD | oqmd-305271 | -41.908 | -0.434345 | Pm-3m | 8.1709 | 0.0847 | yes |
DFT sources: A. Jain et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002. doi:10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501-1509; S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010. doi:10.1007/s11837-013-0755-4 (CC BY 4.0);
Sources
- A.J. Ross, T. Gheno, P.K. Ray, M.J. Kramer, X.L. Liu, G. Lindwall et al., A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments, Thermochimica Acta 668, 142-151 (2018). doi:10.1016/j.tca.2018.08.011
- A. Berche, J.C. Tédenac, P. Jund, Phase diagram and enthalpy of formation of Hf-Ni-Sn, Computational Materials Science 125, 271-277 (2016). doi:10.1016/j.commatsci.2016.08.042