Al3Zr: enthalpy of formation
64 accepted literature formation-enthalpy value(s) (experimental 13, model 35, DFT 16); experimental median -48.4 kJ/mol-atom (n = 9); Materials Project -47.013 kJ/mol-atom (mp-aaaaaapf); OQMD -47.081 kJ/mol-atom (oqmd-18198).
Systems: Al–Zr
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -51.6 kJ/mol-atom ± 1.2 | Al3Zr | 298.15 | experimental | Al–Zr | [1] Long 2020 cites Macia 2018 | Table 4, p. 7, row 8 report | ||
| -49 kJ/mol-atom ± 4 | Al3Zr | 298.15 | experimental | Al–Zr | [1] Long 2020 cites Kematick 1984 doi | Table 4, p. 7, row 6 report | ||
| -49 unknown ± 4 | Al3Zr | 298.15 | experimental | Al–Zr | [2] Tamim 2018 cites Kematick 1984 doi | Table 3, p. 9, row 85 report | ||
| -49 kJ/mol-atom | ZrAl3 | 298.15 | experimental | Al–Zr | [3] T 2001 cites Kematick 1984 | Table 2, p. 2, row 27 report | ||
| -48.4 kJ/mol-atom ± 1.3 | Al3Zr | 298.15 | experimental | Al–Zr | [4] Fischer 2015 cites Meschel 1993 doi | Table 2, p. 4, row 2 report | ||
| -48.4 kJ/mol-atom | ZrAl3 | 298.15 | experimental | Al–Zr | [3] T 2001 cites Meschel 1993 | Table 2, p. 2, row 29 report | ||
| -48.4 kJ/mol-atom ± 1 | Al3Zr | 298.15 | experimental | Al–Zr | [1] Long 2020 cites Meschel 1993 doi | Table 4, p. 7, row 7 report | ||
| -48.4 unknown ± 1.3 | Al3Zr | 298.15 | experimental | Al–Zr | [2] Tamim 2018 cites Meschel 1993 doi | Table 3, p. 9, row 87 report | ||
| -48 unknown ± 4 | Al3Zr | 298.15 | experimental | Al–Zr | [2] Tamim 2018 cites Kematick 1984 doi | Table 3, p. 9, row 22 report | ||
| -44 unknown | Al3Zr | 298.15 | experimental | Al–Zr | [2] Tamim 2018 cites Kubaschewski 1976 | Table 3, p. 9, row 86 report | ||
| -44 kJ/mol-atom | ZrAl3 | 298.15 | experimental | Al–Zr | [3] T 2001 cites Alcock 2001 | Table 2, p. 2, row 28 report | ||
| -40.75 kJ/mol-atom | Al3Zr | 298.15 | experimental | Al–Zr | [5] Saunders 1986 cites ref. 36 | Table 2, p. 5, row 1 report | ||
| -40.75 kJ/mol-atom | Al3Zr | 298.15 | experimental | Al–Zr | [4] Fischer 2015 cites Kematick 1984 doi | Table 2, p. 4, row 1 report | ||
| -187.12 unknown | Al3Zr- D023 | model | Al–Zr | [6] Khvan 2018 cites Fischer 2015 doi | Table 1, p. 4, row 21 report | |||
| -52.87 kJ/mol-atom | Al3Zr | model | Al–Zr | [1] Long 2020 | Table 4, p. 7, row 1 report | |||
| -51.5 unknown | Al3Zr | model | CALPHAD | Al–Zr | [2] Tamim 2018 cites Wang 2001 doi | Table 3, p. 9, row 25 report | ||
| -49.11 kJ/mol-atom | Al3Zr | 298.15 | model | Al–Zr | [4] Fischer 2015 cites Ghosh 2005 doi | Table 2, p. 4, row 8 report | ||
| -48.541 kJ/mol-atom | Al3Zr | model | CALPHAD | Al–Zr | [1] Long 2020 cites Wang 2001 doi | Table 4, p. 7, row 12 report | ||
| -48.5 unknown | Al3Zr | model | CALPHAD | Al–Zr | [2] Tamim 2018 cites Wang 2001 doi | Table 3, p. 9, row 90 report | ||
| -48.5 kJ/mol-atom | Al3Zr | 298.15 | model | CALPHAD | Al–Zr | [4] Fischer 2015 cites Wang 2001 doi | Table 2, p. 4, row 5 report | |
| -48.5 kJ/mol-atom | ZrAl3 | model | Al–Zr | [3] T 2001 | Table 2, p. 2, row 31 report | |||
| -47.17 kJ/mol-atom | Al3Zr | 298.15 | model | Al–Zr | [4] Fischer 2015 cites Mihalkovic 2011 | Table 2, p. 4, row 10 report | ||
| -47.09 kJ/mol-atom | Al3Zr | 298.15 | model | Al–Zr | [4] Fischer 2015 cites Saal 2013 doi | Table 2, p. 4, row 14 report | ||
| -46.97 kJ/mol-atom | Al3Zr | 298.15 | model | Al–Zr | [4] Fischer 2015 cites Colinet 2013 doi | Table 2, p. 4, row 13 report | ||
| -46.78 kJ/mol-atom | Al3Zr | 298.15 | model | CALPHAD | Al–Zr | [4] Fischer 2015 | Table 2, p. 4, row 7 report | |
| -46.78 kJ/mol-atom | Al3Zr | 298.15 | model | Al–Zr | [4] Fischer 2015 cites Duan 2014 doi | Table 2, p. 4, row 15 report | ||
| -46.779 kJ/mol-atom | Al3Zr | model | CALPHAD | Al–Zr | [1] Long 2020 cites Fischer 2015 doi | Table 4, p. 7, row 13 report | ||
| -46.77 kJ/mol-atom | Al3Zr | 298.15 | model | Al–Zr | [4] Fischer 2015 cites Wang 2011 doi | Table 2, p. 4, row 11 report | ||
| -46.63 unknown | Al3Zr | model | Al–Zr | [2] Tamim 2018 | Table 3, p. 9, row 80 report | |||
| -44.321 unknown | Al3Zr | model | Al–Zr | [2] Tamim 2018 | Table 3, p. 9, row 81 report | |||
| -44.321 kJ/mol-atom | Al3Zr | model | CALPHAD | Al–Zr | [1] Long 2020 cites Tamim 2018 doi | Table 4, p. 7, row 14 report | ||
| -44.3 kJ/mol-atom | Al3Zr | 298.15 | model | CALPHAD | Al–Zr | [4] Fischer 2015 cites Murray 1992 doi | Table 2, p. 4, row 3 report | |
| -44.298 unknown | Al3Zr | model | CALPHAD | Al–Zr | [2] Tamim 2018 cites Murray 1992 doi | Table 3, p. 9, row 89 report | ||
| -44.298 kJ/mol-atom | Al3Zr | model | CALPHAD | Al–Zr | [1] Long 2020 cites Murray 1992 doi | Table 4, p. 7, row 11 report | ||
| -43.012 unknown | Al3Zr | model | Al–Zr | [2] Tamim 2018 | Table 3, p. 9, row 17 report | |||
| -40.63 kJ/mol-atom | Al3Zr | 298.15 | model | CALPHAD | Al–Zr | [4] Fischer 2015 cites Saunders 1989 | Table 2, p. 4, row 4 report | |
| -40.6 kJ/mol-atom | Al3Zr | model | CALPHAD | Al–Zr | [1] Long 2020 cites Saunders 1986 doi | Table 4, p. 7, row 9 report | ||
| -40.6 kJ/mol-atom | Al3Zr | 1 | model | Al–Zr | [5] Saunders 1986 | Table 4, p. 8, row 8 report | ||
| -40.6 kJ/mol-atom | Al3Zr | 298.15 | model | CALPHAD | Al–Zr | [4] Fischer 2015 cites Harvey 2012 doi | Table 2, p. 4, row 6 report | |
| -40.5 kJ/mol-atom | ZrAl3 | model | Al–Zr | [3] T 2001 cites Saunders 1989 | Table 2, p. 2, row 30 report | |||
| -40.5 unknown | Al3Zr | model | CALPHAD | Al–Zr | [2] Tamim 2018 cites Saunders 1988 | Table 3, p. 9, row 88 report | ||
| -40.5 kJ/mol-atom | Al3Zr | model | CALPHAD | Al–Zr | [1] Long 2020 cites Saunders 1989 | Table 4, p. 7, row 10 report | ||
| -39.973 unknown | Al3Zr | model | Al–Zr | [2] Tamim 2018 | Table 3, p. 9, row 18 report | |||
| -39.59 kJ/mol-atom | Al3Zr | 298.15 | model | Al–Zr | [4] Fischer 2015 cites Zhang 2010 doi | Table 2, p. 4, row 9 report | ||
| -39.52 kJ/mol-atom | Al3Zr | model | Al–Zr | [5] Saunders 1986 | Table 2, p. 5, row 2 report | |||
| -39 unknown | Al3Zr | model | CALPHAD | Al–Zr | [2] Tamim 2018 cites Murray 1992 doi | Table 3, p. 9, row 24 report | ||
| -37.8 kJ/mol-atom | Al3Zr | 298.15 | model | Al–Zr | [4] Fischer 2015 cites Harvey 2012 doi | Table 2, p. 4, row 12 report | ||
| -36.2 unknown | Al3Zr | model | CALPHAD | Al–Zr | [2] Tamim 2018 cites Saunders 1988 | Table 3, p. 9, row 23 report | ||
| -188.5 eV/kJ mol−1 | Al3Zr- D023 | 0 | DFT | Al–Zr | [6] Khvan 2018 | Table 1, p. 4, row 5 report | ||
| -178.5 eV/kJ mol−1 | Al3Zr_L12 | 0 | DFT | ab-initio | Al–Zr | [6] Khvan 2018 | Table 1, p. 4, row 15 report | |
| -178.4 eV/kJ mol−1 | Al3Zr- D022 | 0 | DFT | Al–Zr | [6] Khvan 2018 | Table 1, p. 4, row 4 report | ||
| -49.106 unknown | Al3Zr | DFT | ab initio | Al–Zr | [2] Tamim 2018 cites Ghosh 2005 doi | Table 3, p. 9, row 84 report | ||
| -49.106 kJ/mol-atom | Al3Zr | DFT | Ab-initio | Al–Zr | [1] Long 2020 cites Ghosh 2005 doi | Table 4, p. 7, row 4 report | ||
| -46.78 kJ/mol-atom | Al3Zr | DFT | Ab-initio | Al–Zr | [1] Long 2020 cites Duan 2013 | Table 4, p. 7, row 2 report | ||
| -46.78 unknown | Al3Zr | DFT | ab initio | Al–Zr | [2] Tamim 2018 cites Duan 2014 doi | Table 3, p. 9, row 82 report | ||
| -46.77 kJ/mol-atom | Al3Zr | DFT | Ab-initio | Al–Zr | [1] Long 2020 cites Wang 2011 doi | Table 4, p. 7, row 3 report | ||
| -46.77 unknown | Al3Zr | DFT | ab initio | Al–Zr | [2] Tamim 2018 cites Wang 2011 doi | Table 3, p. 9, row 83 report | ||
| -39.593 kJ/mol-atom | Al3Zr | DFT | Ab-initio | Al–Zr | [1] Long 2020 cites Zhang 2010 doi | Table 4, p. 7, row 5 report | ||
| -37.599 unknown | Al3Zr | DFT | ab initio | Al–Zr | [2] Tamim 2018 cites Ghosh 2005 doi | Table 3, p. 9, row 21 report | ||
| -36.02 unknown | Al3Zr | DFT | ab initio | Al–Zr | [2] Tamim 2018 cites Wang 2011 doi | Table 3, p. 9, row 20 report | ||
| -35.308 unknown | Al3Zr | DFT | ab initio | Al–Zr | [2] Tamim 2018 cites Duan 2014 doi | Table 3, p. 9, row 19 report | ||
| -1.954 eV/f.u. | Al3Zr- D023 | 0 | DFT | Al–Zr | [6] Khvan 2018 | Table 1, p. 4, row 5 report | ||
| -1.85 eV/f.u. | Al3Zr_L12 | 0 | DFT | ab-initio | Al–Zr | [6] Khvan 2018 | Table 1, p. 4, row 15 report | |
| -1.849 eV/f.u. | Al3Zr- D022 | 0 | DFT | Al–Zr | [6] Khvan 2018 | Table 1, p. 4, row 4 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 |
|---|---|---|---|---|---|---|---|---|
| -51.6 | kJ/mol-atom | 1.2 | 0.05 | 3.5 (unknown, calibrated) | 3.5 | |||
| -49 | kJ/mol-atom | 4 | 0.05 | 3.5 (unknown, calibrated) | 4 | |||
| -49 | unknown | 4 | 0.05 | unit 'unknown' not convertible to kJ/mol-atom | 4 | |||
| -49 | kJ/mol-atom | 0.5 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -48.4 | kJ/mol-atom | 1.3 | 0.05 | 3.5 (unknown, calibrated) | 3.5 | |||
| -48.4 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -48.4 | kJ/mol-atom | 1 | 0.05 | 3.5 (unknown, calibrated) | 3.5 | |||
| -48.4 | unknown | 1.3 | 0.05 | unit 'unknown' not convertible to kJ/mol-atom | 1.3 | |||
| -48 | unknown | 4 | 0.05 | unit 'unknown' not convertible to kJ/mol-atom | 4 | |||
| -44 | unknown | 0.05 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -44 | kJ/mol-atom | 0.5 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -40.75 | kJ/mol-atom | 0.005 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -40.75 | kJ/mol-atom | 0.005 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -187.12 | unknown | 0.005 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -52.87 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -51.5 | unknown | 0.05 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -49.11 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -48.541 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -48.5 | unknown | 0.05 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -48.5 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -48.5 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -47.17 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -47.09 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -46.97 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -46.78 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -46.78 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -46.779 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -46.77 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -46.63 | unknown | 0.005 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -44.321 | unknown | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -44.321 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -44.3 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -44.298 | unknown | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -44.298 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -43.012 | unknown | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -40.63 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -40.6 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -40.6 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -40.6 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -40.5 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -40.5 | unknown | 0.05 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -40.5 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -39.973 | unknown | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -39.59 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -39.52 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -39 | unknown | 0.05 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -37.8 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -36.2 | unknown | 0.05 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -188.5 | eV/kJ mol−1 | 0.05 | 0.348 (dft, calibrated) | 0.348 | ||||
| -178.5 | eV/kJ mol−1 | 0.05 | 0.348 (dft, calibrated) | 0.348 | ||||
| -178.4 | eV/kJ mol−1 | 0.05 | 0.348 (dft, calibrated) | 0.348 | ||||
| -49.106 | unknown | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -49.106 | kJ/mol-atom | 5.000e-4 | 8.395 (dft, calibrated) | 8.395 | ||||
| -46.78 | kJ/mol-atom | 0.005 | 8.395 (dft, calibrated) | 8.395 | ||||
| -46.78 | unknown | 0.005 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -46.77 | kJ/mol-atom | 0.005 | 8.395 (dft, calibrated) | 8.395 | ||||
| -46.77 | unknown | 0.005 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -39.593 | kJ/mol-atom | 5.000e-4 | 8.395 (dft, calibrated) | 8.395 | ||||
| -37.599 | unknown | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -36.02 | unknown | 0.005 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -35.308 | unknown | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom | unit 'unknown' not convertible to kJ/mol-atom | ||||
| -1.954 | eV/f.u. | 5.000e-4 | 0.348 (dft, calibrated) | 0.348 | ||||
| -1.85 | eV/f.u. | 0.005 | 0.348 (dft, calibrated) | 0.348 | ||||
| -1.849 | eV/f.u. | 5.000e-4 | 0.348 (dft, calibrated) | 0.348 |
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-aaaaaapf | -47.013 | -0.487257 | I4/mmm | 0 | 0 | no |
| OQMD | oqmd-18198 | -47.081 | -0.487957 | I4/mmm | 0 | 0 | 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
- Zhaohui Long, Dongyu Cui, Hongxing Hu, Zhi Li, Fucheng Yin, Touwen Fan, Thermodynamic Modeling of the Al-Li-Zr Ternary System, J. Phase Equilib. Diffus. 41, 623-641 (2020). doi:10.1007/s11669-020-00827-z
- Rkia Tamim, Kamal Mahdouk, Thermodynamic reassessment of the Al–Zr binary system, J Therm Anal Calorim 131, 1187-1200 (2018). doi:10.1007/s10973-017-6635-3
- T. Wang, Z. Jin, J.-C. Zhao, J. Phase Equilib., 22, 544-51(2001). doi:10.1007/s12385-001-0072-4
- Evelyne Fischer, Catherine Colinet, An Updated Thermodynamic Modeling of the Al-Zr System, J. Phase Equilib. Diffus. 36, 404-413 (2015). doi:10.1007/s11669-015-0398-y
- N. Saunders, V. G. Rivlin, Thermodynamic characterization of Al–Cr, Al–Zr, and Al–Cr–Zr alloy systems, Materials Science and Technology 2, 520-527 (1986). doi:10.1179/mst.1986.2.6.520
- A.V. Khvan, D.G. Eskin, K.F. Starodub, A.T. Dinsdale, F. Wang, C. Fang et al., New insights into solidification and phase equilibria in the Al-Al3Zr system: Theoretical and experimental investigations, Journal of Alloys and Compounds 743, 626-638 (2018). doi:10.1016/j.jallcom.2018.02.023