AlCo: enthalpy of formation
5 accepted literature formation-enthalpy value(s) (experimental 2, DFT 3); experimental median -60.1 kJ/mol-atom (n = 2); Materials Project -58.998 kJ/mol-atom (mp-aaaaaaky); OQMD -58.889 kJ/mol-atom (oqmd-10411).
Systems: Al–Co · Al–Co–Cr–Ni
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -60.7 kJ/mol-atom ± 0.5 | B2 | 298.15 | experimental | Al–Co–Cr–Ni | [1] Liu 2016 cites ref. 82 | Table 4, p. 38, row 3 report | ||
| -59.5 kJ/mol-atom | B2 | 298.15 | experimental | Al–Co–Cr–Ni | [1] Liu 2016 cites ref. 81 | Table 4, p. 38, row 2 report | ||
| -58.46 kJ/mol-atom | BCC_B2, AlCo | 0 | DFT | DFT | Al–Co | [2] Wang 2017 cites ref. 22 | Table 1, p. 36, row 4 report | |
| -58.37 kJ/mol-atom | BCC_B2, AlCo | 0 | DFT | DFT | Al–Co | [2] Wang 2017 cites ref. 21 | Table 1, p. 36, row 1 report | |
| -58.18 kJ/mol-atom | BCC_B2, AlCo | 0 | DFT | DFT | Al–Co | [2] Wang 2017 cites ref. 23 | Table 1, p. 36, row 3 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 |
|---|---|---|---|---|---|---|---|---|
| -60.7 | kJ/mol-atom | 0.5 | 0.05 | 3.5 (unknown, calibrated) | 3.5 | |||
| -59.5 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -58.46 | kJ/mol-atom | 0.005 | 3.929 (dft, calibrated) | 3.929 | ||||
| -58.37 | kJ/mol-atom | 0.005 | 3.929 (dft, calibrated) | 3.929 | ||||
| -58.18 | kJ/mol-atom | 0.005 | 3.929 (dft, calibrated) | 3.929 |
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-aaaaaaky | -58.998 | -0.611477 | Pm-3m | 0 | 0 | no |
| OQMD | oqmd-10411 | -58.889 | -0.610342 | Pm-3m | 0.3231 | 0.0033 | no |
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
- Xuan L. Liu, Greta Lindwall, Thomas Gheno, Zi-Kui Liu, Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni, Calphad 52, 125-142 (2016). doi:10.1016/j.calphad.2015.12.007
- Peisheng Wang, Wei Xiong, Ursula R. Kattner, Carelyn E. Campbell, Eric A. Lass, Oleg Y. Kontsevoi et al., Thermodynamic re-assessment of the Al-Co-W system, Calphad 59, 112-130 (2017). doi:10.1016/j.calphad.2017.09.007