Cu8Zr3: enthalpy of formation
7 accepted literature formation-enthalpy value(s) (experimental 2, model 4, DFT 1); experimental median -14.091 kJ/mol-atom (n = 2); Materials Project -16.12 kJ/mol-atom (mp-aaacqazd); OQMD -15.764 kJ/mol-atom (oqmd-2052365).
Systems: Cu–Zr
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -16.2 kJ/mol-atom | Cu8Zr3 | 298.15 | experimental | Cu–Zr | [1] Turchanin 2008 cites Yamaguchi 2008 doi | Table 3, p. 10, row 10 report | ||
| -11.982 kJ/mol-atom ± 0.083 | Cu8Zr3 | 1123 | experimental | Cu–Zr | [1] Turchanin 2008 cites Zaitsev 2003 doi | Table 3, p. 10, row 9 report | ||
| -15.816 kJ/mol-atom | Cu8Zr3 | model | Cu–Zr | [2] Zeng 1994 cites Saunders 1985 doi | Table 1, p. 1, row 7 report | |||
| -14.788 kJ/mol-atom | Cu8Zr3 | 1123 | model | Cu–Zr | [1] Turchanin 2008 | Table 3, p. 10, row 11 report | ||
| -13.4603 kJ/mol-atom | Cu8Zr3 | model | Cu–Zr | [2] Zeng 1994 | Table 1, p. 1, row 9 report | |||
| -3.24593 kJ/mol-atom | Cu8Zr3 | model | Cu–Zr | [2] Zeng 1994 cites Luoma 1991 | Table 1, p. 1, row 8 report | |||
| -18.21 kJ/mol-atom | Cu8Zr3-δ | 0 | DFT | USPP-GGA | Cu–Zr | [3] Zhou 2010 cites Ghosh 2007 | Table 2, p. 3, row 10 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 |
|---|---|---|---|---|---|---|---|---|
| -16.2 | kJ/mol-atom | 5.000e-4 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -11.982 | kJ/mol-atom | 0.083 | 4.563e-4 | 3.5 (unknown, calibrated) | 0.1147 | 3.502 | ||
| -15.816 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -14.788 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -13.4603 | kJ/mol-atom | 5.000e-6 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -3.24593 | kJ/mol-atom | 5.000e-6 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -18.21 | kJ/mol-atom | 0.005 | 8.395 (dft, calibrated) | 8.395 |
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-aaacqazd | -16.12 | -0.167076 | Pnma | 0 | 0 | no |
| OQMD | oqmd-2052365 | -15.764 | -0.163388 | Pnma | 0 | 0 | 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
- M. A. Turchanin, P. G. Agraval, A. R. Abdulov, Thermodynamic assessment of the Cu-Ti-Zr system. II. Cu-Zr and Ti-Zr systems, Powder Metall Met Ceram 47, 428-446 (2008). doi:10.1007/s11106-008-9039-x
- K. J. Zeng, M. Hämäläinen, H. L. Lukas, A new thermodynamic description of the Cu-Zr system, JPE 15, 577-586 (1994). doi:10.1007/bf02647618
- S.H. Zhou, R.E. Napolitano, Phase stability for the Cu–Zr system: First-principles, experiments and solution-based modeling, Acta Materialia 58, 2186-2196 (2010). doi:10.1016/j.actamat.2009.12.004