['Al2O3', 'CO2', 'Calcite', 'Diaspore', 'H2O', 'Lime']1 Calphad
aka majordome.calphad
1.1 Data loading and inspection
- Loading a whole database:
- Loading a selection of components:
{'Calcite': <Substance at 0x2b194bbc500>,
'Lime': <Substance at 0x2b194bbc450>,
'CO2': <Substance at 0x2b194bbc5b0>}- Reporting properties at a given temperature:
--- Calcite (Solid) ---
Molar mass | g/mol | 1.00086000e+02
Molar volume | cm³/mol | 3.69340000e+01
Entropy S0 | J/(mol.K) | 9.17800000e+01
Delta-Hf298 | kJ/mol | -1.20760500e+03
Elements:
* C: 1.000000
* Ca: 1.000000
* O: 3.000000
Properties at 300.00 K:
Specific heat | J/(mol.K) | 8.38182222e+01
Entropy | J/(mol.K) | 9.22974039e+01
Gibbs energy | kJ/mol | -1.23513948e+03
Enthalpy | kJ/mol | -1.20745026e+03
Reference: Robie et al. (1979)
--- Lime (Solid) ---
Molar mass | g/mol | 5.60770000e+01
Molar volume | cm³/mol | 1.67600000e+01
Entropy S0 | J/(mol.K) | 3.81000000e+01
Delta-Hf298 | kJ/mol | -6.34920000e+02
Elements:
* Ca: 1.000000
* O: 1.000000
Properties at 300.00 K:
Specific heat | J/(mol.K) | 4.21808889e+01
Entropy | J/(mol.K) | 3.83605068e+01
Gibbs energy | kJ/mol | -6.46350241e+02
Enthalpy | kJ/mol | -6.34842089e+02
Reference:
--- CO2 (Gas) ---
Molar mass | g/mol | 4.40090000e+01
Molar volume | cm³/mol | 2.44654037e+04
Entropy S0 | J/(mol.K) | 2.13780000e+02
Delta-Hf298 | kJ/mol | -3.93507679e+02
Elements:
* C: 1.000000
* O: 2.000000
Properties at 300.00 K:
Specific heat | J/(mol.K) | 3.72177412e+01
Entropy | J/(mol.K) | 2.14016203e+02
Gibbs energy | kJ/mol | -4.57643763e+02
Enthalpy | kJ/mol | -3.93438902e+02
Reference: NASA
- Tabulate with default bounds and step (100 K)
--- Lime (Solid) ---
T (K) | Cp | S | -(G-H298)/T | H-H298
---------+--------------+--------------+----------------+----------------
298.15 | 42.0468 | 38.1000 | 38.1000 | 0.00
300.00 | 42.1809 | 38.3605 | 38.1008 | 77.91
400.00 | 46.9797 | 51.2463 | 39.8251 | 4568.48
500.00 | 49.3320 | 62.0084 | 43.2168 | 9395.78
600.00 | 50.7212 | 71.1350 | 47.1289 | 14403.64
700.00 | 51.6558 | 79.0279 | 51.1349 | 19525.15
800.00 | 52.3479 | 85.9728 | 55.0643 | 24726.83
900.00 | 52.8992 | 92.1714 | 58.8491 | 29990.09
1000.00 | 53.3630 | 97.7695 | 62.4657 | 35303.78
1100.00 | 53.7696 | 102.8750 | 65.9106 | 40660.80
1200.00 | 54.1373 | 107.5695 | 69.1892 | 46056.41 - Tabulate with custom bounds and step:
--- Calcite (Solid) ---
T (K) | Cp | S | -(G-H298)/T | H-H298
---------+--------------+--------------+----------------+----------------
237.00 | 67.6803 | 74.3162 | 94.0244 | -4670.83
298.15 | 83.4699 | 91.7800 | 91.7800 | 0.00
300.00 | 83.8182 | 92.2974 | 91.7816 | 154.74
400.00 | 97.0005 | 118.4319 | 95.2554 | 9270.61
500.00 | 104.5480 | 140.9480 | 102.1980 | 19375.01
600.00 | 109.8776 | 160.5024 | 110.3219 | 30108.28
700.00 | 114.1599 | 177.7711 | 118.7479 | 41316.27
800.00 | 117.8841 | 193.2627 | 127.1104 | 52921.91
900.00 | 121.2838 | 207.3462 | 135.2547 | 64882.39
1000.00 | 124.4820 | 220.2917 | 143.1197 | 77172.01
1100.00 | 127.5485 | 232.3007 | 150.6876 | 89774.43
1200.00 | 130.5254 | 243.5271 | 157.9615 | 102678.74 - Tabulate phase with multiple temperature ranges (even with a step that does not match perfectly, the 1000 K will be printed):
--- CO2 (Gas) ---
T (K) | Cp | S | -(G-H298)/T | H-H298
---------+--------------+--------------+----------------+----------------
200.00 | 32.3282 | 199.9539 | 217.0335 | -3415.91
298.15 | 37.1352 | 213.7862 | 213.7862 | 0.00
300.00 | 37.2177 | 214.0162 | 213.7869 | 68.78
600.00 | 47.3559 | 243.2653 | 221.7589 | 12903.82
900.00 | 52.9739 | 263.6338 | 232.4882 | 28031.09
1000.00 | 54.3209 | 269.2862 | 235.8891 | 33397.06
1200.00 | 56.3061 | 279.3739 | 242.3165 | 44468.94
1500.00 | 58.3964 | 292.1799 | 251.0484 | 61697.22
1800.00 | 59.7373 | 302.9543 | 258.8254 | 79432.10
2100.00 | 60.6144 | 312.2332 | 265.8077 | 97493.49
2400.00 | 61.2367 | 320.3697 | 272.1299 | 115775.52
2700.00 | 61.7372 | 327.6120 | 277.8996 | 134223.60
3000.00 | 62.1722 | 334.1397 | 283.2025 | 152811.54
3300.00 | 62.5221 | 340.0827 | 288.1074 | 171518.68
3500.00 | 62.6638 | 343.7662 | 291.1836 | 184038.93 1.2 Composition specification
- Specification by compound moles (1.5 mol calcite + 2.0 mol diaspore):
=== System Composition Report ===
Input Method: Compound Moles
Input Proportions:
* Calcite: 1.500000
* Diaspore: 2.000000
Computed Elemental Mole Fractions (normalized to 1 mole of atoms):
* Al: 0.129032
* C: 0.096774
* Ca: 0.096774
* H: 0.129032
* O: 0.548387- Specification by compound masses (100.0 g calcite + 120.0 g diaspore):
=== System Composition Report ===
Input Method: Compound Masses
Input Proportions:
* Calcite: 100.000000
* Diaspore: 200.000000
Computed Elemental Mole Fractions (normalized to 1 mole of atoms):
* Al: 0.181871
* C: 0.054503
* Ca: 0.054503
* H: 0.181871
* O: 0.527252- Specification by elemental moles (1.0 mol Ca, 1.0 mol C, 3.0 mol O):
=== System Composition Report ===
Input Method: Elemental Moles
Input Proportions:
* C: 1.000000
* Ca: 1.000000
* O: 3.000000
Computed Elemental Mole Fractions (normalized to 1 mole of atoms):
* C: 0.200000
* Ca: 0.200000
* O: 0.600000- Specification by elemental masses (40.078 g Ca, 12.011 g C, 47.997 g O):
=== System Composition Report ===
Input Method: Elemental Masses
Input Proportions:
* C: 12.011000
* Ca: 40.078000
* O: 47.997000
Computed Elemental Mole Fractions (normalized to 1 mole of atoms):
* C: 0.200000
* Ca: 0.200000
* O: 0.600000- Verifying Python API getters on
SystemComposition:
input_method: Elemental Masses
input_proportions: {'C': 12.011, 'Ca': 40.078, 'O': 47.997}
elements: ['C', 'Ca', 'O']
balace: 1.01.3 Automatic differentiation
Calcite at T = 300.00 K:
G(T) = -1235139.478760 J/mol
dG/dT (autodiff) = -92.297404 J/(mol.K)
-S(T) (computed) = -92.297404 J/(mol.K)
Difference = 1.421085e-14 J/(mol.K)1.4 Equilibrium calculations
1.4.1 Calcium carbonate and diaspore decomposition
- Single equilibrium point (1.0 mol CaCO3 + 1.0 mol AlOOH):
================================================================================
CHEMICAL EQUILIBRIUM REPORT
================================================================================
CONDITIONS:
Temperature .....: 1173.15 K (900.00 °C)
Pressure ........: 1.01325 bar (101325.0 Pa)
GLOBAL THERMODYNAMIC PROPERTIES:
Total Gibbs Energy (G) : -282444.8379 J
PHASE ASSEMBLAGE DATA:
Phase Name | Status | Amount (mol) | Pure Gibbs (J) | Total Gibbs (J)
----------------------------------------------------------------------------
Al2O3 | Stable | 5.555556E-2 | -1810814.6226 | -100600.8124
Composition: Al: 2, O: 3
CO2 | Stable | 1.111111E-1 | -676803.2891 | -75200.3654
Composition: C: 1, O: 2
Calcite | Inactive | 0.000000E0 | -1390659.4916 | -0.0000
Composition: C: 1, Ca: 1, O: 3
Diaspore | Inactive | 0.000000E0 | -1097036.8940 | -0.0000
Composition: Al: 1, H: 1, O: 2
H2O | Stable | 5.555556E-2 | -489435.5800 | -27190.8656
Composition: H: 2, O: 1
Lime | Stable | 1.111111E-1 | -715075.1512 | -79452.7945
Composition: Ca: 1, O: 1
================================================================================- Temperature scanning (300 K – 1200 K, step 100 K):
T (K) | CaCO3 | CaO | CO2 | Diaspore | H2O | Al2O3 | dH (J/g)
-------------------------------------------------------------------------------------------
298.15 | 0.1111 | 0.0000 | 0.0000 | 0.1111 | 0.0000 | 0.0000 | 0.00
300.00 | 0.1111 | 0.0000 | 0.0000 | 0.1111 | 0.0000 | 0.0000 | 1.58
400.00 | 0.1111 | 0.0000 | 0.0000 | 0.1111 | 0.0000 | 0.0000 | 95.99
500.00 | 0.1111 | 0.0000 | 0.0000 | 0.1111 | 0.0000 | 0.0000 | 202.81
600.00 | 0.1111 | 0.0000 | 0.0000 | 0.0000 | 0.0556 | 0.0556 | 580.42
700.00 | 0.1111 | 0.0000 | 0.0000 | 0.0000 | 0.0556 | 0.0556 | 697.68
800.00 | 0.1111 | 0.0000 | 0.0000 | 0.0000 | 0.0556 | 0.0556 | 819.07
900.00 | 0.1111 | 0.0000 | 0.0000 | 0.0000 | 0.0556 | 0.0556 | 944.13
1000.00 | 0.1111 | 0.0000 | 0.0000 | 0.0000 | 0.0556 | 0.0556 | 1072.57
1100.00 | 0.1111 | 0.0000 | 0.0000 | 0.0000 | 0.0556 | 0.0556 | 1204.27
1200.00 | 0.0000 | 0.1111 | 0.1111 | 0.0000 | 0.0556 | 0.0556 | 2382.46
1300.00 | 0.0000 | 0.1111 | 0.1111 | 0.0000 | 0.0556 | 0.0556 | 2507.13
1400.00 | 0.0000 | 0.1111 | 0.1111 | 0.0000 | 0.0556 | 0.0556 | 2633.57
1500.00 | 0.0000 | 0.1111 | 0.1111 | 0.0000 | 0.0556 | 0.0556 | 2761.691.4.2 Al-Ca-O system by Hallstedt (1990)
- Composition scanning (x(Al₂O₃) from 0 to 1 at 1400 K):
x(Al2O3) | HALITE | C3A1 | C1A1 | C1A2 | C1A6 | CORUNDUM
------------------------------------------------------------------------------
0.0000 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.0000
0.0500 | 0.94 | 0.06 | 0.00 | 0.00 | 0.00 | 0.0000
0.1000 | 0.86 | 0.14 | 0.00 | 0.00 | 0.00 | 0.0000
0.1500 | 0.73 | 0.27 | 0.00 | 0.00 | 0.00 | 0.0000
0.2000 | 0.50 | 0.50 | 0.00 | 0.00 | 0.00 | 0.0000
0.2500 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.0000
0.3000 | 0.00 | 0.67 | 0.33 | 0.00 | 0.00 | 0.0000
0.3500 | 0.00 | 0.43 | 0.57 | 0.00 | 0.00 | 0.0000
0.4000 | 0.00 | 0.25 | 0.75 | 0.00 | 0.00 | 0.0000
0.4500 | 0.00 | 0.11 | 0.89 | 0.00 | 0.00 | 0.0000
0.5000 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.0000
0.5500 | 0.00 | 0.00 | 0.78 | 0.22 | 0.00 | 0.0000
0.6000 | 0.00 | 0.00 | 0.50 | 0.50 | 0.00 | 0.0000
0.6500 | 0.00 | 0.00 | 0.14 | 0.86 | 0.00 | 0.0000
0.6667 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.0000
0.7000 | 0.00 | 0.00 | 0.00 | 0.92 | 0.08 | 0.0000
0.7500 | 0.00 | 0.00 | 0.00 | 0.75 | 0.25 | 0.0000
0.8000 | 0.00 | 0.00 | 0.00 | 0.50 | 0.50 | 0.0000
0.8500 | 0.00 | 0.00 | 0.00 | 0.08 | 0.92 | 0.0000
0.8571 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.0000
0.9000 | 0.00 | 0.00 | 0.00 | 0.00 | 0.25 | 0.7500
0.9500 | 0.00 | 0.00 | 0.00 | 0.00 | 0.07 | 0.9286
1.0000 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.0000