NiSi3: enthalpy of formation
4 accepted literature formation-enthalpy value(s) (model 2, DFT 1, unspecified 1); OQMD 19.223 kJ/mol-atom (oqmd-298337).
Systems: Ni–Si
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -8.61 kJ/mol-atom | NiSi3–L12 | 0 | model | CALPHAD | Ni–Si | [1] Yuan 2012 cites Du 1999 doi | Table 2, p. 4, row 10 report | |
| 22.867 kJ/mol-atom | NiSi3–L12 | 0 | model | FP | Ni–Si | [1] Yuan 2012 cites Connetable 2011 doi | Table 1, p. 4, row 9 report | |
| 20.6 kJ/mol-atom | Si3Ni(L12) | 0 | DFT | Ab initio | Ni–Si | [2] Tokunaga 2004 cites Tokunaga 2003 doi | Table 2, p. 3, row 5 report | |
| 22.881 kJ/mol-atom | NiSi3–L12 | 0 | unspecified | FP | Ni–Si | [1] Yuan 2012 | Table 1, p. 4, row 8 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 |
|---|---|---|---|---|---|---|---|---|
| -8.61 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| 22.867 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| 20.6 | kJ/mol-atom | 0.05 | 9.966 (dft, calibrated) | 9.966 | ||||
| 22.881 | kJ/mol-atom | 5.000e-4 | 4.1 (experimental_unspecified, cleaned_below_threshold) | 4.1 |
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 |
|---|---|---|---|---|---|---|---|
| OQMD | oqmd-298337 | 19.223 | 0.199238 | I4/mmm | 44.5076 | 0.4613 | 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
- Xiaoming Yuan, Lijun Zhang, Yong Du, Wei Xiong, Ying Tang, Aijun Wang et al., A new approach to establish both stable and metastable phase equilibria for fcc ordered/disordered phase transition: application to the Al–Ni and Ni–Si systems, Materials Chemistry and Physics 135, 94-105 (2012). doi:10.1016/j.matchemphys.2012.04.028
- Tatsuya Tokunaga, Koji Hashima, Hiroshi Ohtani, Mitsuhiro Hasebe, Thermodynamic Analysis of the Ni-Si-Ti System Using Thermochemical Properties Determined from Ab Initio Calculations, Mater. Trans. 45, 1507-1514 (2004). doi:10.2320/matertrans.45.1507