CoTi2: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (model 2); Materials Project -27.489 kJ/mol-atom (mp-aaacpuil); OQMD -32.436 kJ/mol-atom (oqmd-1374887).
Systems: Co–Ti
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -33.8676 kJ/mol (basis unstated) | CoTi2 | 298.15 | model | Co–Ti | [1] Wu 2020 | Table 7, p. 9, row 9 report | ||
| -33.763 kJ/mol-atom | CoTi2 | 298.15 | model | Co–Ti | [2] Davydov 2001 | Table V, p. 10, 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 |
|---|---|---|---|---|---|---|---|---|
| -33.8676 | kJ/mol (basis unstated) | 5.000e-5 | 11.7 (model_calculated, calibrated) | 11.7 | ||||
| -33.763 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 |
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-aaacpuil | -27.489 | -0.284904 | Fd-3m | 0 | 0 | no |
| OQMD | oqmd-1374887 | -32.436 | -0.336175 | I4/mmm | 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
- Liying Wu, Yinping Zeng, Yafei Pan, Yong Du, Yingbiao Peng, Han Li et al., Thermodynamic description and simulation of solidification microstructure in the Co-Ti system, The Journal of Chemical Thermodynamics 142, 105995 (2020). doi:10.1016/j.jct.2019.105995
- A. V. Davydov, U. R. Kattner, D. Josell, R. M. Waterstrat, W. J. Boettinger, J. E. Blendell et al., Determination of the CoTi congruent melting point and thermodynamic reassessment of the Co-Ti system, Metall Mater Trans A 32, 2175-2186 (2001). doi:10.1007/s11661-001-0193-8