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

Enthalpy of formation of Al3Zr reported in the literature (64)
ValuePhase as printedT (K)ClassMethodSystemSourceLocationQuote
-51.6 kJ/mol-atom ± 1.2Al3Zr298.15experimentalAl–Zr[1] Long 2020
cites Macia 2018
Table 4, p. 7, row 8
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-49 kJ/mol-atom ± 4Al3Zr298.15experimentalAl–Zr[1] Long 2020
cites Kematick 1984 doi
Table 4, p. 7, row 6
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-49 unknown ± 4Al3Zr298.15experimentalAl–Zr[2] Tamim 2018
cites Kematick 1984 doi
Table 3, p. 9, row 85
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-49 kJ/mol-atomZrAl3298.15experimentalAl–Zr[3] T 2001
cites Kematick 1984
Table 2, p. 2, row 27
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-48.4 kJ/mol-atom ± 1.3Al3Zr298.15experimentalAl–Zr[4] Fischer 2015
cites Meschel 1993 doi
Table 2, p. 4, row 2
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-48.4 kJ/mol-atomZrAl3298.15experimentalAl–Zr[3] T 2001
cites Meschel 1993
Table 2, p. 2, row 29
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-48.4 kJ/mol-atom ± 1Al3Zr298.15experimentalAl–Zr[1] Long 2020
cites Meschel 1993 doi
Table 4, p. 7, row 7
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-48.4 unknown ± 1.3Al3Zr298.15experimentalAl–Zr[2] Tamim 2018
cites Meschel 1993 doi
Table 3, p. 9, row 87
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-48 unknown ± 4Al3Zr298.15experimentalAl–Zr[2] Tamim 2018
cites Kematick 1984 doi
Table 3, p. 9, row 22
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-44 unknownAl3Zr298.15experimentalAl–Zr[2] Tamim 2018
cites Kubaschewski 1976
Table 3, p. 9, row 86
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-44 kJ/mol-atomZrAl3298.15experimentalAl–Zr[3] T 2001
cites Alcock 2001
Table 2, p. 2, row 28
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-40.75 kJ/mol-atomAl3Zr298.15experimentalAl–Zr[5] Saunders 1986
cites ref. 36
Table 2, p. 5, row 1
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-40.75 kJ/mol-atomAl3Zr298.15experimentalAl–Zr[4] Fischer 2015
cites Kematick 1984 doi
Table 2, p. 4, row 1
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-187.12 unknownAl3Zr- D023modelAl–Zr[6] Khvan 2018
cites Fischer 2015 doi
Table 1, p. 4, row 21
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-52.87 kJ/mol-atomAl3ZrmodelAl–Zr[1] Long 2020Table 4, p. 7, row 1
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-51.5 unknownAl3ZrmodelCALPHADAl–Zr[2] Tamim 2018
cites Wang 2001 doi
Table 3, p. 9, row 25
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-49.11 kJ/mol-atomAl3Zr298.15modelAl–Zr[4] Fischer 2015
cites Ghosh 2005 doi
Table 2, p. 4, row 8
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-48.541 kJ/mol-atomAl3ZrmodelCALPHADAl–Zr[1] Long 2020
cites Wang 2001 doi
Table 4, p. 7, row 12
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-48.5 unknownAl3ZrmodelCALPHADAl–Zr[2] Tamim 2018
cites Wang 2001 doi
Table 3, p. 9, row 90
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-48.5 kJ/mol-atomAl3Zr298.15modelCALPHADAl–Zr[4] Fischer 2015
cites Wang 2001 doi
Table 2, p. 4, row 5
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-48.5 kJ/mol-atomZrAl3modelAl–Zr[3] T 2001Table 2, p. 2, row 31
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-47.17 kJ/mol-atomAl3Zr298.15modelAl–Zr[4] Fischer 2015
cites Mihalkovic 2011
Table 2, p. 4, row 10
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-47.09 kJ/mol-atomAl3Zr298.15modelAl–Zr[4] Fischer 2015
cites Saal 2013 doi
Table 2, p. 4, row 14
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-46.97 kJ/mol-atomAl3Zr298.15modelAl–Zr[4] Fischer 2015
cites Colinet 2013 doi
Table 2, p. 4, row 13
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-46.78 kJ/mol-atomAl3Zr298.15modelCALPHADAl–Zr[4] Fischer 2015Table 2, p. 4, row 7
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-46.78 kJ/mol-atomAl3Zr298.15modelAl–Zr[4] Fischer 2015
cites Duan 2014 doi
Table 2, p. 4, row 15
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-46.779 kJ/mol-atomAl3ZrmodelCALPHADAl–Zr[1] Long 2020
cites Fischer 2015 doi
Table 4, p. 7, row 13
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-46.77 kJ/mol-atomAl3Zr298.15modelAl–Zr[4] Fischer 2015
cites Wang 2011 doi
Table 2, p. 4, row 11
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-46.63 unknownAl3ZrmodelAl–Zr[2] Tamim 2018Table 3, p. 9, row 80
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-44.321 unknownAl3ZrmodelAl–Zr[2] Tamim 2018Table 3, p. 9, row 81
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-44.321 kJ/mol-atomAl3ZrmodelCALPHADAl–Zr[1] Long 2020
cites Tamim 2018 doi
Table 4, p. 7, row 14
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-44.3 kJ/mol-atomAl3Zr298.15modelCALPHADAl–Zr[4] Fischer 2015
cites Murray 1992 doi
Table 2, p. 4, row 3
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-44.298 unknownAl3ZrmodelCALPHADAl–Zr[2] Tamim 2018
cites Murray 1992 doi
Table 3, p. 9, row 89
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-44.298 kJ/mol-atomAl3ZrmodelCALPHADAl–Zr[1] Long 2020
cites Murray 1992 doi
Table 4, p. 7, row 11
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-43.012 unknownAl3ZrmodelAl–Zr[2] Tamim 2018Table 3, p. 9, row 17
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-40.63 kJ/mol-atomAl3Zr298.15modelCALPHADAl–Zr[4] Fischer 2015
cites Saunders 1989
Table 2, p. 4, row 4
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-40.6 kJ/mol-atomAl3ZrmodelCALPHADAl–Zr[1] Long 2020
cites Saunders 1986 doi
Table 4, p. 7, row 9
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-40.6 kJ/mol-atomAl3Zr1modelAl–Zr[5] Saunders 1986Table 4, p. 8, row 8
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-40.6 kJ/mol-atomAl3Zr298.15modelCALPHADAl–Zr[4] Fischer 2015
cites Harvey 2012 doi
Table 2, p. 4, row 6
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-40.5 kJ/mol-atomZrAl3modelAl–Zr[3] T 2001
cites Saunders 1989
Table 2, p. 2, row 30
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-40.5 unknownAl3ZrmodelCALPHADAl–Zr[2] Tamim 2018
cites Saunders 1988
Table 3, p. 9, row 88
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-40.5 kJ/mol-atomAl3ZrmodelCALPHADAl–Zr[1] Long 2020
cites Saunders 1989
Table 4, p. 7, row 10
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-39.973 unknownAl3ZrmodelAl–Zr[2] Tamim 2018Table 3, p. 9, row 18
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-39.59 kJ/mol-atomAl3Zr298.15modelAl–Zr[4] Fischer 2015
cites Zhang 2010 doi
Table 2, p. 4, row 9
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-39.52 kJ/mol-atomAl3ZrmodelAl–Zr[5] Saunders 1986Table 2, p. 5, row 2
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-39 unknownAl3ZrmodelCALPHADAl–Zr[2] Tamim 2018
cites Murray 1992 doi
Table 3, p. 9, row 24
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-37.8 kJ/mol-atomAl3Zr298.15modelAl–Zr[4] Fischer 2015
cites Harvey 2012 doi
Table 2, p. 4, row 12
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-36.2 unknownAl3ZrmodelCALPHADAl–Zr[2] Tamim 2018
cites Saunders 1988
Table 3, p. 9, row 23
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-188.5 eV/kJ mol−1Al3Zr- D0230DFTAl–Zr[6] Khvan 2018Table 1, p. 4, row 5
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-178.5 eV/kJ mol−1Al3Zr_L120DFTab-initioAl–Zr[6] Khvan 2018Table 1, p. 4, row 15
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-178.4 eV/kJ mol−1Al3Zr- D0220DFTAl–Zr[6] Khvan 2018Table 1, p. 4, row 4
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-49.106 unknownAl3ZrDFTab initioAl–Zr[2] Tamim 2018
cites Ghosh 2005 doi
Table 3, p. 9, row 84
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-49.106 kJ/mol-atomAl3ZrDFTAb-initioAl–Zr[1] Long 2020
cites Ghosh 2005 doi
Table 4, p. 7, row 4
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-46.78 kJ/mol-atomAl3ZrDFTAb-initioAl–Zr[1] Long 2020
cites Duan 2013
Table 4, p. 7, row 2
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-46.78 unknownAl3ZrDFTab initioAl–Zr[2] Tamim 2018
cites Duan 2014 doi
Table 3, p. 9, row 82
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-46.77 kJ/mol-atomAl3ZrDFTAb-initioAl–Zr[1] Long 2020
cites Wang 2011 doi
Table 4, p. 7, row 3
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-46.77 unknownAl3ZrDFTab initioAl–Zr[2] Tamim 2018
cites Wang 2011 doi
Table 3, p. 9, row 83
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-39.593 kJ/mol-atomAl3ZrDFTAb-initioAl–Zr[1] Long 2020
cites Zhang 2010 doi
Table 4, p. 7, row 5
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-37.599 unknownAl3ZrDFTab initioAl–Zr[2] Tamim 2018
cites Ghosh 2005 doi
Table 3, p. 9, row 21
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-36.02 unknownAl3ZrDFTab initioAl–Zr[2] Tamim 2018
cites Wang 2011 doi
Table 3, p. 9, row 20
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-35.308 unknownAl3ZrDFTab initioAl–Zr[2] Tamim 2018
cites Duan 2014 doi
Table 3, p. 9, row 19
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-1.954 eV/f.u.Al3Zr- D0230DFTAl–Zr[6] Khvan 2018Table 1, p. 4, row 5
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-1.85 eV/f.u.Al3Zr_L120DFTab-initioAl–Zr[6] Khvan 2018Table 1, p. 4, row 15
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-1.849 eV/f.u.Al3Zr- D0220DFTAl–Zr[6] Khvan 2018Table 1, p. 4, row 4
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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.

Uncertainty budget of the literature values of Al3Zr
ValueUnitPrintedReadingMethod (class, basis)CompositionScatterConversionEffective
-51.6kJ/mol-atom1.20.053.5 (unknown, calibrated)3.5
-49kJ/mol-atom40.053.5 (unknown, calibrated)4
-49unknown40.05unit 'unknown' not convertible to kJ/mol-atom4
-49kJ/mol-atom0.53.5 (unknown, calibrated)3.5
-48.4kJ/mol-atom1.30.053.5 (unknown, calibrated)3.5
-48.4kJ/mol-atom0.053.5 (unknown, calibrated)3.5
-48.4kJ/mol-atom10.053.5 (unknown, calibrated)3.5
-48.4unknown1.30.05unit 'unknown' not convertible to kJ/mol-atom1.3
-48unknown40.05unit 'unknown' not convertible to kJ/mol-atom4
-44unknown0.05unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-44kJ/mol-atom0.53.5 (unknown, calibrated)3.5
-40.75kJ/mol-atom0.0053.5 (unknown, calibrated)3.5
-40.75kJ/mol-atom0.0053.5 (unknown, calibrated)3.5
-187.12unknown0.005unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-52.87kJ/mol-atom0.0053.9 (model_calculated, calibrated)3.9
-51.5unknown0.05unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-49.11kJ/mol-atom0.0053.9 (model_calculated, calibrated)3.9
-48.541kJ/mol-atom5.000e-43.9 (model_calculated, calibrated)3.9
-48.5unknown0.05unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-48.5kJ/mol-atom0.053.9 (model_calculated, calibrated)3.9
-48.5kJ/mol-atom0.053.9 (model_calculated, calibrated)3.9
-47.17kJ/mol-atom0.0053.9 (model_calculated, calibrated)3.9
-47.09kJ/mol-atom0.0053.9 (model_calculated, calibrated)3.9
-46.97kJ/mol-atom0.0053.9 (model_calculated, calibrated)3.9
-46.78kJ/mol-atom0.0053.9 (model_calculated, calibrated)3.9
-46.78kJ/mol-atom0.0053.9 (model_calculated, calibrated)3.9
-46.779kJ/mol-atom5.000e-43.9 (model_calculated, calibrated)3.9
-46.77kJ/mol-atom0.0053.9 (model_calculated, calibrated)3.9
-46.63unknown0.005unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-44.321unknown5.000e-4unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-44.321kJ/mol-atom5.000e-43.9 (model_calculated, calibrated)3.9
-44.3kJ/mol-atom0.053.9 (model_calculated, calibrated)3.9
-44.298unknown5.000e-4unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-44.298kJ/mol-atom5.000e-43.9 (model_calculated, calibrated)3.9
-43.012unknown5.000e-4unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-40.63kJ/mol-atom0.0053.9 (model_calculated, calibrated)3.9
-40.6kJ/mol-atom0.053.9 (model_calculated, calibrated)3.9
-40.6kJ/mol-atom5.000e-43.9 (model_calculated, calibrated)3.9
-40.6kJ/mol-atom0.053.9 (model_calculated, calibrated)3.9
-40.5kJ/mol-atom0.053.9 (model_calculated, calibrated)3.9
-40.5unknown0.05unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-40.5kJ/mol-atom0.053.9 (model_calculated, calibrated)3.9
-39.973unknown5.000e-4unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-39.59kJ/mol-atom0.0053.9 (model_calculated, calibrated)3.9
-39.52kJ/mol-atom0.0053.9 (model_calculated, calibrated)3.9
-39unknown0.05unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-37.8kJ/mol-atom0.053.9 (model_calculated, calibrated)3.9
-36.2unknown0.05unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-188.5eV/kJ mol−10.050.348 (dft, calibrated)0.348
-178.5eV/kJ mol−10.050.348 (dft, calibrated)0.348
-178.4eV/kJ mol−10.050.348 (dft, calibrated)0.348
-49.106unknown5.000e-4unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-49.106kJ/mol-atom5.000e-48.395 (dft, calibrated)8.395
-46.78kJ/mol-atom0.0058.395 (dft, calibrated)8.395
-46.78unknown0.005unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-46.77kJ/mol-atom0.0058.395 (dft, calibrated)8.395
-46.77unknown0.005unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-39.593kJ/mol-atom5.000e-48.395 (dft, calibrated)8.395
-37.599unknown5.000e-4unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-36.02unknown0.005unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-35.308unknown5.000e-4unit 'unknown' not convertible to kJ/mol-atomunit 'unknown' not convertible to kJ/mol-atom
-1.954eV/f.u.5.000e-40.348 (dft, calibrated)0.348
-1.85eV/f.u.0.0050.348 (dft, calibrated)0.348
-1.849eV/f.u.5.000e-40.348 (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.

DFT formation energy of Al3Zr
SourceEntrykJ/mol-atomeV/atomSpace groupE above hull (kJ/mol-atom)E above hull (eV/atom)Theoretical
Materials Projectmp-aaaaaapf-47.013-0.487257I4/mmm00no
OQMDoqmd-18198-47.081-0.487957I4/mmm00no

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

  1. 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
  2. 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
  3. T. Wang, Z. Jin, J.-C. Zhao, J. Phase Equilib., 22, 544-51(2001). doi:10.1007/s12385-001-0072-4
  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
  5. 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
  6. 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