H–Zr system
115 accepted literature values from 3 paper(s) (experimental 1, model 65, DFT 49); 0 calculated phase diagram(s). 1 further extracted value(s) not accepted by the reader-agreement checks are only in the JSON/CSV.
Data: JSON · CSV · interactive explorer · phases (9) · papers (bibliography) · Markdown
| Evidence class | Values |
|---|---|
| experimental | 1 |
| model | 65 |
| DFT | 49 |
| Property group | Values |
|---|---|
| invariant reaction | 2 |
| formation | 17 |
| activity / EMF / Gibbs energy | 50 |
| crystal structure | 46 |
Convex hulls: Materials Project DFT hull · OQMD DFT hull · CALPHAD hull ZrH-00Koe · CALPHAD hull ZrH-07Uki · CALPHAD hull ZrH-97Ans-LB · CALPHAD hull ZrH-99Dup
Invariant reactions (literature)
| T (K) | Reaction / phases | Compositions (mole fraction) | Class | Source | Location | Quote |
|---|---|---|---|---|---|---|
| 820 | eutectoid: bcc -> hcp + fcc | bcc: Zr 0.625; hcp: Zr 0.941; fcc: Zr 0.433 | experimental | [1] Königsberger 2000 cites Zuzek 1990 doi | Table 3, p. 2, row 2 report | |
| 818.31 | eutectoid: bcc -> hcp + fcc | bcc: Zr 0.673; hcp: Zr 0.942; fcc: Zr 0.426 | model | [1] Königsberger 2000 | Table 3, p. 2, row 1 report |
Formation enthalpies
Literature values in kJ/mol-atom where the per-atom basis is known. DFT columns: the lowest-energy entry at the same composition (Materials Project 2026.04.13, OQMD v1.8; different energy references, never averaged), from dft_parity.json.
| Phase | Compound | Value | T (K) | Class | MP DFT (kJ/mol-atom) | OQMD DFT (kJ/mol-atom) | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|---|
| α | -28 kJ/mol (basis unstated) | DFT | [2] Ukita 2007 | Table 1, p. 4, row 57 report | |||||
| α | -19.58 kJ/mol (basis unstated) | DFT | [2] Ukita 2007 | Table 1, p. 4, row 55 report | |||||
| α | -10.18 kJ/mol (basis unstated) | DFT | [2] Ukita 2007 | Table 1, p. 4, row 54 report | |||||
| α | -3.543 kJ/mol (basis unstated) | DFT | [2] Ukita 2007 | Table 1, p. 4, row 59 report | |||||
| β | -54.2 kJ/mol (basis unstated) | DFT | [2] Ukita 2007 | Table 1, p. 4, row 63 report | |||||
| β | -40.7 kJ/mol (basis unstated) | DFT | [2] Ukita 2007 | Table 1, p. 4, row 62 report | |||||
| β | -32.6 kJ/mol (basis unstated) | DFT | [2] Ukita 2007 | Table 1, p. 4, row 64 report | |||||
| β | -19.3 kJ/mol (basis unstated) | DFT | [2] Ukita 2007 | Table 1, p. 4, row 61 report | |||||
| β | -8.6 kJ/mol (basis unstated) | DFT | [2] Ukita 2007 | Table 1, p. 4, row 65 report | |||||
| γ-ZrH | -41.4 kJ/mol-atom | 0 | DFT | [3] Zhong 2012 | Table 3, p. 2, row 1 report | ||||
| γ-ZrH | -41.24 kJ/mol (basis unstated) | model | [2] Ukita 2007 | Table 2, p. 5, row 4 report | |||||
| δ-ZrH2 | ZrH2 | -56.83 kJ/mol-atom | model | -64.62 (mp-aaaabjyc) | -53.846 (oqmd-18857) | [3] Zhong 2012 cites Dupin 1999 doi | Table 3, p. 2, row 4 report | ||
| δ-ZrH2 | -54.76 kJ/mol-atom | 0 | DFT | [3] Zhong 2012 | Table 3, p. 2, row 5 report | ||||
| δ-ZrH2 | -54 kJ/mol (basis unstated) | model | [2] Ukita 2007 | Table 2, p. 5, row 5 report | |||||
| ε-ZrH2 | ZrH2 | -56.07 kJ/mol-atom | model | -64.62 (mp-aaaabjyc) | -53.846 (oqmd-18857) | [3] Zhong 2012 cites Dupin 1999 doi | Table 3, p. 2, row 2 report | ||
| ε-ZrH2 | -55.72 kJ/mol-atom | 0 | DFT | [3] Zhong 2012 | Table 3, p. 2, row 3 report | ||||
| ε-ZrH2 | -54.88 kJ/mol (basis unstated) | model | [2] Ukita 2007 | Table 2, p. 5, row 6 report |
Other properties
Activity / EMF / Gibbs energy (50)
| Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote |
|---|---|---|---|---|---|---|---|
| Activity printed: aγ-ZrH | 1 1 | 400 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 1 report | |
| Activity printed: aδ-ZrH2-x | 0.11 1 | 400 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 1 report | |
| Activity printed: a_ε-ZrH2 | 0.11 1 | 400 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 1 report | |
| Activity printed: aγ-ZrH | 1 1 | 450 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 2 report | |
| Activity printed: aδ-ZrH2-x | 0.15 1 | 450 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 2 report | |
| Activity printed: a_ε-ZrH2 | 0.15 1 | 450 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 2 report | |
| Activity printed: aγ-ZrH | 1 1 | 500 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 3 report | |
| Activity printed: aδ-ZrH2-x | 0.18 1 | 500 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 3 report | |
| Activity printed: a_ε-ZrH2 | 0.18 1 | 500 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 3 report | |
| Activity printed: aγ-ZrH | 1 1 | 550 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 4 report | |
| Activity printed: aδ-ZrH2-x | 0.21 1 | 550 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 4 report | |
| Activity printed: a_ε-ZrH2 | 0.21 1 | 550 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 4 report | |
| Activity printed: aγ-ZrH | 1 1 | 600 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 5 report | |
| Activity printed: aδ-ZrH2-x | 0.24 1 | 600 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 5 report | |
| Activity printed: a_ε-ZrH2 | 0.24 1 | 600 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 5 report | |
| Activity printed: aγ-ZrH | 1 1 | 650 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 6 report | |
| Activity printed: aδ-ZrH2-x | 0.27 1 | 650 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 6 report | |
| Activity printed: a_ε-ZrH2 | 0.27 1 | 650 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 6 report | |
| Activity Zr printed: aZr | 1 1 | 400 | UNKNOWN | model | [3] Zhong 2012 | Table 5, p. 3, row 1 report | |
| Activity Zr printed: aZr | 1 1 | 400 | UNKNOWN | model | [3] Zhong 2012 | Table 6, p. 3, row 1 report | |
| Activity Zr printed: aZr | 1 1 | 450 | UNKNOWN | model | [3] Zhong 2012 | Table 6, p. 3, row 2 report | |
| Activity Zr printed: aZr | 1 1 | 450 | UNKNOWN | model | [3] Zhong 2012 | Table 5, p. 3, row 2 report | |
| Activity Zr printed: aZr | 1 1 | 500 | UNKNOWN | model | [3] Zhong 2012 | Table 5, p. 3, row 3 report | |
| Activity Zr printed: aZr | 1 1 | 500 | UNKNOWN | model | [3] Zhong 2012 | Table 6, p. 3, row 3 report | |
| Activity Zr printed: aZr | 1 1 | 550 | UNKNOWN | model | [3] Zhong 2012 | Table 6, p. 3, row 4 report | |
| Activity Zr printed: aZr | 1 1 | 550 | UNKNOWN | model | [3] Zhong 2012 | Table 5, p. 3, row 4 report | |
| Activity Zr printed: a_Zr | 0.99 1 | 550 | UNKNOWN | model | [3] Zhong 2012 | Table 4, p. 3, row 4 report | |
| Activity Zr printed: aZr | 0.99 1 | 600 | UNKNOWN | model | [3] Zhong 2012 | Table 5, p. 3, row 5 report | |
| Activity Zr printed: aZr | 0.99 1 | 600 | UNKNOWN | model | [3] Zhong 2012 | Table 6, p. 3, row 5 report | |
| Activity Zr printed: aZr | 0.99 1 | 650 | UNKNOWN | model | [3] Zhong 2012 | Table 5, p. 3, row 6 report | |
| Activity Zr printed: aZr | 0.99 1 | 650 | UNKNOWN | model | [3] Zhong 2012 | Table 6, p. 3, row 6 report | |
| Activity Zr printed: a_Zr | 0.98 1 | 650 | UNKNOWN | model | [3] Zhong 2012 | Table 4, p. 3, row 6 report | |
| Gibbs energy printed: G0(ZrH) | -70801.3 unknown | 400 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 1 report | |
| Gibbs energy printed: G0(δ-ZrH2-x) | -107087 unknown | 400 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 1 report | |
| Gibbs energy printed: G0(ε-ZrH2) | -130607 unknown | 400 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 1 report | |
| Gibbs energy printed: G0(ZrH) | -73207 unknown | 450 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 2 report | |
| Gibbs energy printed: G0(δ-ZrH2-x) | -108737 unknown | 450 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 2 report | |
| Gibbs energy printed: G0(ε-ZrH2) | -131665 unknown | 450 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 2 report | |
| Gibbs energy printed: G0(ZrH) | -75848.6 unknown | 500 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 3 report | |
| Gibbs energy printed: G0(δ-ZrH2-x) | -110617 unknown | 500 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 3 report | |
| Gibbs energy printed: G0(ε-ZrH2) | -132506 unknown | 500 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 3 report | |
| Gibbs energy printed: G0(ZrH) | -78704.9 unknown | 550 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 4 report | |
| Gibbs energy printed: G0(δ-ZrH2-x) | -112678 unknown | 550 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 4 report | |
| Gibbs energy printed: G0(ε-ZrH2) | -133049 unknown | 550 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 4 report | |
| Gibbs energy printed: G0(ZrH) | -81758.7 unknown | 600 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 5 report | |
| Gibbs energy printed: G0(δ-ZrH2-x) | -114873 unknown | 600 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 5 report | |
| Gibbs energy printed: G0(ε-ZrH2) | -133218 unknown | 600 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 5 report | |
| Gibbs energy printed: G0(ZrH) | -84995.6 unknown | 650 | γ-ZrH alloy: Zr 0.5 | model | [3] Zhong 2012 | Table 6, p. 3, row 6 report | |
| Gibbs energy printed: G0(δ-ZrH2-x) | -117152 unknown | 650 | δ-ZrH2-x | model | [3] Zhong 2012 | Table 5, p. 3, row 6 report | |
| Gibbs energy printed: G0(ε-ZrH2) | -132953 unknown | 650 | ε-ZrH2 alloy: Zr 0.333333 | model | [3] Zhong 2012 | Table 4, p. 3, row 6 report |
Crystal structure (46)
| Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote |
|---|---|---|---|---|---|---|---|
| Lattice a printed: lattice parameter a | 11.726 Å | α alloy: H 0.2, Zr 0.8 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 54 report | ||
| Lattice a printed: lattice parameter a | 11.115 Å | α alloy: H 0.333, Zr 0.667 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 55 report | ||
| Lattice a printed: lattice parameter a | 3.341 Å | α alloy: H 0.5, Zr 0.5 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 57 report | ||
| Lattice a printed: lattice parameter a | 4.138 Å | β alloy: H 0.5, Zr 0.5 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 62 report | ||
| Lattice a printed: lattice parameter a | 6.474 Å | β alloy: H 0.8, Zr 0.2 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 65 report | ||
| Lattice a printed: lattice parameter a | 5.317 Å | β alloy: H 0.333, Zr 0.667 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 61 report | ||
| Lattice a printed: lattice parameter a | 4.586 Å | γ-ZrH alloy: Zr 0.5 | model | [2] Ukita 2007 | Table 2, p. 5, row 4 report | ||
| Lattice a printed: a | 4.777 Å | δ-ZrH2 alloy: Zr 0.333333 | model | [2] Ukita 2007 | Table 2, p. 5, row 5 report | ||
| Lattice a printed: lattice parameter a | 3.536 Å | ε-ZrH2 alloy: Zr 0.333333 | model | [2] Ukita 2007 | Table 2, p. 5, row 6 report | ||
| Lattice b printed: lattice parameter b | 3.242 Å | α alloy: H 0.2, Zr 0.8 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 54 report | ||
| Lattice b printed: lattice parameter b | 3.251 Å | α alloy: H 0.333, Zr 0.667 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 55 report | ||
| Lattice b printed: lattice parameter b | 5.35 Å | α alloy: H 0.5, Zr 0.5 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 57 report | ||
| Lattice b printed: lattice parameter b | 4.947 Å | β alloy: H 0.5, Zr 0.5 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 62 report | ||
| Lattice b printed: lattice parameter b | 3.83 Å | β alloy: H 0.8, Zr 0.2 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 65 report | ||
| Lattice b printed: lattice parameter b | 3.539 Å | β alloy: H 0.333, Zr 0.667 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 61 report | ||
| Lattice b printed: b | 4.586 Å | γ-ZrH alloy: Zr 0.5 | model | [2] Ukita 2007 | Table 2, p. 5, row 4 report | ||
| Lattice b printed: b | 4.777 Å | δ-ZrH2 alloy: Zr 0.333333 | model | [2] Ukita 2007 | Table 2, p. 5, row 5 report | ||
| Lattice b printed: b | 3.536 Å | ε-ZrH2 alloy: Zr 0.333333 | model | [2] Ukita 2007 | Table 2, p. 5, row 6 report | ||
| Lattice c printed: lattice parameter c | 5.585 Å | α alloy: H 0.2, Zr 0.8 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 54 report | ||
| Lattice c printed: lattice parameter c | 6.29 Å | α alloy: H 0.667, Zr 0.333 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 59 report | ||
| Lattice c printed: lattice parameter c | 5.453 Å | α alloy: H 0.333, Zr 0.667 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 55 report | ||
| Lattice c printed: lattice parameter c | 5.49 Å | α alloy: H 0.5, Zr 0.5 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 57 report | ||
| Lattice c printed: lattice parameter c | 5.041 Å | β alloy: H 0.5, Zr 0.5 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 62 report | ||
| Lattice c printed: lattice parameter c | 4.337 Å | β alloy: H 0.667, Zr 0.333 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 63 report | ||
| Lattice c printed: lattice parameter c | 5.542 Å | β alloy: H 0.8, Zr 0.2 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 65 report | ||
| Lattice c printed: lattice parameter c | 5.251 Å | β alloy: H 0.333, Zr 0.667 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 61 report | ||
| Lattice c printed: lattice parameter c | 4.948 Å | γ-ZrH alloy: Zr 0.5 | model | [2] Ukita 2007 | Table 2, p. 5, row 4 report | ||
| Lattice c printed: c | 4.777 Å | δ-ZrH2 alloy: Zr 0.333333 | model | [2] Ukita 2007 | Table 2, p. 5, row 5 report | ||
| Lattice c printed: lattice parameter c | 4.44 Å | ε-ZrH2 alloy: Zr 0.333333 | model | [2] Ukita 2007 | Table 2, p. 5, row 6 report | ||
| lattice unspecified axis printed: α | 90 ° | α alloy: H 0.2, Zr 0.8 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 54 report | ||
| lattice unspecified axis printed: β | 117.04 ° | α alloy: H 0.2, Zr 0.8 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 54 report | ||
| lattice unspecified axis printed: β | 120 ° | α alloy: H 0.667, Zr 0.333 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 59 report | ||
| lattice unspecified axis printed: lattice parameter a=b | 3.264 Å | α alloy: H 0.667, Zr 0.333 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 59 report | ||
| lattice unspecified axis printed: α | 90 ° | α alloy: H 0.667, Zr 0.333 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 59 report | ||
| lattice unspecified axis printed: β | 103.09 ° | α alloy: H 0.333, Zr 0.667 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 55 report | ||
| lattice unspecified axis printed: α | 90 ° | α alloy: H 0.333, Zr 0.667 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 55 report | ||
| lattice unspecified axis printed: α | 90 ° | α alloy: H 0.5, Zr 0.5 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 57 report | ||
| lattice unspecified axis printed: lattice parameter a=b=c | 3.84 Å | β alloy: H 0.75, Zr 0.25 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 64 report | ||
| lattice unspecified axis printed: α | 90 ° | β alloy: H 0.75, Zr 0.25 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 64 report | ||
| lattice unspecified axis printed: α | 90 ° | β alloy: H 0.5, Zr 0.5 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 62 report | ||
| lattice unspecified axis printed: lattice parameter a=b | 3.554 Å | β alloy: H 0.667, Zr 0.333 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 63 report | ||
| lattice unspecified axis printed: α | 90 ° | β alloy: H 0.667, Zr 0.333 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 63 report | ||
| lattice unspecified axis printed: α | 90 ° | β alloy: H 0.8, Zr 0.2 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 65 report | ||
| lattice unspecified axis printed: β | 111.23 ° | β alloy: H 0.8, Zr 0.2 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 65 report | ||
| lattice unspecified axis printed: α | 90 ° | β alloy: H 0.333, Zr 0.667 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 61 report | ||
| lattice unspecified axis printed: β | 87.96 ° | β alloy: H 0.333, Zr 0.667 | DFT | [2] Ukita 2007 | Table 1, p. 4, row 61 report |
Sources
Reporting papers the values were read from (a value cited from another work names that work in its row).
- E. Königsberger, G. Eriksson, W.A. Oates, Optimisation of the thermodynamic properties of the Ti–H and Zr–H systems, Journal of Alloys and Compounds 299, 148-152 (2000). doi:10.1016/s0925-8388(99)00816-6
- Shusuke Ukita, Hiroshi Ohtani, Mitsuhiro Hasebe, Thermodynamic Analysis of the Ti-H and Zr-H Binary Phase Diagrams, J. Japan Inst. Metals 71, 721-729 (2007). doi:10.2320/jinstmet.71.721
- Yu Zhong, Digby D. Macdonald, Thermodynamics of the Zr–H binary system related to nuclear fuel sheathing and pressure tube hydriding, Journal of Nuclear Materials 423, 87-92 (2012). doi:10.1016/j.jnucmat.2012.01.016