Thermo-Calc Software
TCOX5
TCOX5 - TCS Metal Oxide Solutions Database
Version 5.1
Thermo-Calc Software is pleased to announce the release of TCOX5, a thermodynamic
database for oxides for use with the Thermo-Calc and DICTRA software packages.
Developed using the CALPHAD approach, TCOX5 is based on the critical evaluation of
binary, ternary and important higher order systems which enables predictions to be made for
multicomponent systems. The database is the result of a long-term collaboration with
academia. The first release of the database was in August 1992. The TCOX database was
called ION prior to version 4.0.
The database TCOX5 has been developed in a 12-element framework:
Al
Mn
C
Ni
Ca
O
Cr
Si
Fe
Y
Mg
Zr
The intended application is for solid and liquid oxide materials, such as development of
ceramics, metallurgical processing, materials corrosion, Thermal Barrier Coatings (TBC) and
Yttria-Stabilised-Zirconia (YSZ), but the database is of course not limited to this.
TCOX5 has been developed in a CALPHAD spirit with all of the oxygen containing binary
systems assessed for their full range of composition including all phases, plus all pseudobinary oxide systems, many pseudo-ternary and some pseudo-quaternary systems as well, in
order to give an accurate thermodynamic description of the multi-component systems of
interest. However, intermetallic compounds and carbides are not included in the database. For
solid phases, the TCOX5 database is compatible with TCFE Steels/Fe-Alloys Database, TCNI
Ni-based Superalloys Database and SSOL Solutions Database. Thus, if needed, more solid
phases can be obtained by appending from TCFE, TCNI, SSOL and/or other appropriate
databases. However, one must keep in mind that the LIQUID phase from other databases and
the IONIC_LIQ phase from TCOX should never be simultaneously considered in the same
defined system/calculation, as they both represent the liquid phase using two different models.
The oxygen binary systems can be calculated with the BINARY Module in Thermo-Calc.
TCOX5 contains 86 phase in total. The liquid metal and slag phase in TCOX is treated as one
phase described using the ionic two-sublattice liquid model[1,2]. Many solid oxides are
modeled as solution phases (in all cases where it is meaningful). The solid solution phases
such as spinel, mullite, corundum, halite, olivine, fluorite etc. are modeled within the
framework of the Compound Energy Formalism (CEF)[3]. Within the framework of CEF, the
Ionic two-sublattice model was developed to be used when there is a tendency for ionization
in the liquid, e.g. liquid oxides and sulfides. The advantage with the ionic two-sublattice
model is that it allows a continuous description of a liquid which changes in character with
composition. The model has successfully been used to describe liquid oxides, silicates,
sulphides as well as liquid short range order, molten salts and ordinary metallic liquids. At
low level of oxygen, the model becomes equivalent to a substitutional solution model between
metallic atoms.
Different composition sets of IONIC_LIQ designated by #1, #2 etc. (e.g. IONIC_LIQ#1) may
be observed which often represent the metallic and oxide liquid phases. Different composition
sets also describe miscibility gaps frequently found in e.g. Silicate systems. The #n suffix
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(where n is an integer) is generated dynamically by Thermo-Calc when using global
minimization and therefore the identification of the phases should be determined from their
compositions.
The complete list of phases is given at the end of this document. First there is a list of all
phases and then a detailed description of their models, e.g. number of sublattices and elements
on each sublattice. For some phases, an additional comment is given for more detailed
information.
Major updates from TCOX4 to TCOX5.1
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Included Y2O3 and ZrO2. Also added available descriptions for Y-O and Zr-O from
literature, with small modifications due to model compatibility with TCOX. Many
binary and ternary systems with these two new components are assessed for TCOX5.
Al2O3-CaO-Fe-O, Al2O3-CaO-MnO, Al2O3-Fe-O-SiO2, CaO-Cr-O-SiO2, CaO-MnOSiO2, MgO-Al2O3-CrO-Cr2O3, FeO-Fe2O3-MgO-SiO2 have been added from
published assessments or assessed for TCOX5.
Merged phases MN2O3 and cubic Y2O3 to one single phase: M2O3C.
Removed all intermetallic phases and carbides. Updated metallic liquid, fcc, bcc etc.
to the latest available descriptions.
Changed model for oxygen in DIAMOND_FCC_A4. Oxygen is now modeled as an
interstitial element, instead of using a substitutional model as before. This change was
done due to computational problems with the DIAMOND_FCC_A4 phase when Si
was not defined in the system.
Modification of the ANORTHITE phase stability in the Al2O3-CaO-MgO-SiO2
system.
Simplified the model for the ALPHA_SPINEL phase due to computational problems.
Reassessed Al-Cr-O and Cr-O due to an unwanted miscibility gap in the Al2O3-Cr2O3
system close to Cr-O.
Removed charged species from the gas phase.
Al2O3-CaO-NiO, Al2O3-NiO, CaO-Cr-O, CaO-Mn-O, Cr-O-MgO, Cr-O-SiO2 and
MgO-NiO are reassessed.
Added Ca to the SPINEL phase. Solubility of Ca in Fe3O4 and Mn3O4 has been
assessed.
Added ASSESSED_SYSTEMS. It is now possible to calculate the Me-O binaries
using the BINARY Module in Thermo-Calc.
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Assessed systems in full range of composition and temperature
Ca-O
Cr-O
Al2O3-CaO
Al2O3-NiO
CaO-Cr-O
CaO-SiO2
Cr-Mn-O
Fe-O-MgO
Fe-O-ZrO2
MgO-ZrO2
NiO-SiO2
Y2O3-ZrO2
Fe-O
Mg-O
Al2O3-Cr-O
Al2O3-SiO2
CaO-Fe-O
CaO-Y2O3
Cr-O-NiO
Fe-Mn-O
MgO-Mn-O
Mn-Ni-O
NiO-Y2O3
Al2O3-CaO-Fe-O
Al2O3-CaO-ZrO2
Al2O3-Fe-O-Y2O3
CaO-Fe-O-SiO2
CaO-MgO-ZrO2
MgO-Fe-O-SiO2
Al2O3-CaO-MgO-SiO2
Mn-O
Ni-O
Al2O3-Fe-O
Al2O3-Y2O3
CaO-MgO
CaO-ZrO2
Cr-O-SiO2
Fe-O-NiO
MgO-NiO
Mn-O-SiO2
NiO-ZrO2
Al2O3-CaO-MgO
Al2O3-Cr-O-MgO
Al2O3-MgO-SiO2
CaO-MgO-SiO2
CaO-Y2O3-ZrO2
MgO-Y2O3-ZrO2
Si-O
Y-O
Al2O3-MgO
Al2O3-ZrO2
CaO-Mn-O
Cr-Fe-O
Cr-O-Y2O3
Fe-O-SiO2
MgO-SiO2
Mn-O-Y2O3
SiO2-Y2O3
Al2O3-CaO-SiO2
Al2O3-Cr-O-Y2O3
Al2O3-SiO2-Y2O3
CaO-Mn-O-SiO2
Cr-Fe-NiO-O
Mn-O-Y2O3-ZrO2
Zr-O
Al2O3-Mn-O
C-Fe-O
CaO-NiO
Cr-O-MgO
Cr-O-ZrO2
Fe-O-Y2O3
MgO-Y2O3
Mn-O-ZrO2
SiO2-ZrO2
Al2O3-CaO-Mn-O
Al2O3-Fe-O-SiO2
Al2O3-Y2O3-ZrO2
CaO-Cr-O-SiO2
Cr-Fe-O-Y2O3
C-NiO-Cr-Fe-Mn-O
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TCOX5
Example calculations using TCOX5
Figure 1. Calculated phase diagram of the CaO-Al2O3-SiO2 system[4]. Ano: anorthite, C1A1: CaO.Al2O3,
C1A2: CaO.2Al2O3, C1A6: CaO.6Al2O3, C3A1: 3CaO.Al2O3, Cor: corundum, Cri: cristobalite, Geh:
gehlenite, Hat: hatrurite, Mul: mullite, Pse-Wol: pseudo-wollastonite, Ran: rankinite, Tri: tridymite.
Figure 2. Calculated Fe-O phase diagram[5].
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Figure 3. Calculated[6] and experimental[7] phase diagram of Cr-Fe-O in air.
Figure 4. Calculated[8] and experimental[9-16] phase diagram of Fe-Mn-O at 1000 oC.
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Figure 5. Calculated and experimental[17] isothermal section of Al2O3-Cr2O3-MgO at 1973 K and PO2=1.
Figure 6. Isothermal section of CaO-Cr2O3-Mn2O3 calculated at 1873 K in air.
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Figure 7. Calculated and experimental[18-36] phase diagrams for CaO-ZrO2 and MgO-ZrO2.
Figure 8. Isothermal sections of CaO-MgO-ZrO2 calculated at 1573 and 1773 K with experimental data[37].
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Acknowledgement
Professor Malin Selleby, Doctor Bengt Hallstedt and David Dilner are acknowledged for
many valuable discussions and important contributions.
References
1. M. Hillert, B. Jansson, B. Sundman, J. Ågren, Metall. Trans. A 16A (1985) 261-266.
2. B. Sundman, Calphad 15 (1991) 109-119.
3. M. Hillert, J. Alloys Compd. 320 (2001) 161-176.
4. H. Mao, M. Hillert, M. Selleby, B. Sundman, J. Am. Ceram. Soc. 89 (2006) 298-308.
5. B. Sundman, J Phase Eq. 12 (1991), 127-140.
6. L. Kjellqvist, M. Selleby, B. Sundman, Calphad 32 (2008) 577-592.
7. A. Muan, S. Somiya, J. Am. Ceram. Soc. 43 (1960) 204-209.
8. L. Kjellqvist, M. Selleby, JPED 31 (2010) 113-134.
9. K. Schwerdtfeger, A. Muan, Trans. Met. Soc. AIME 239 (1967) 1114-1119.
10. P. Franke, R. Dieckmann, J. Phys. Chem. Solids 51 (1990) 49-57.
11. P.K. Foster, A.J.E. Welch, Trans. Faraday Soc. 52 (1956) 1636-1642.
12. K. Ono, T. Ueda, Y. Ozaki, A. Yamaguchi, J. Moriyama, J. Jpn. Inst. Metals 35
(1971) 757-763.
13. A. Duquesnoy, J. Couzin, P. Gode, C.R. Acad. Sc. Paris C 281 (1975) 107-109.
14. H. Falke, Doctoral Thesis, Universität Hannover, 1987.
15. A. Bergstein, P. Kleinert, Coll. Czech. Chem. Commun. 29 (1964) 2549-2551.
16. J.D. Tretjakov, Y.G. Saksonov, I.V. Gordeev, Izv. Akad. Nauk. SSSR, Neorg. Mater.
1 (1965) 413-418.
17. C. Greskovich and V. Stubican, J. Phys. Chem. Solids 27 (1966) 1379-1384.
18. J. Hellman, V. Stubican, J. Am. Ceram. Soc. 66 (1963) 260-264.
19. P. Duran, P. Recio, J. Rodriquez, J. Mater. Sci. 22 (1987) 4348-4356.
20. Yin and Argent, J. Ph. Equilib. 14 (1993) 439-450.
21. O. Ruff, F. Ebert, E. Stephan, Z. Anorg. Allg. Chem. 180 (1929) 215-224.
22. A. Cocco, Chim. Ind. (Milan) 41 (1959) 882-886.
23. T. Tien, E. Subbarao, J. Chem. Phys. 39 (1963) 1041-1047.
24. R. Garvie, J. Am. Ceram. Soc. 68 (1968) 533-536.
25. T. Noguchi, M. Mizuno, W. Conn, Sol. Energy 11 (1967) 145-152.
26. J. Traverse, M. Foex, High Temp.-High Pressures 1 (1969) 409-427.
27. D. Michel, Rev. Int. Hautes Temp. Refract. 8 (1973) 943.
28. V. Stubican, S. Ray, J. Am. Ceram. Soc. 60 (1977) 534-537.
29. C. Grain, J. Am. Ceram. Soc. 50 (1967) 288.
30. S. Sim, V. Stubican, J. Am. Ceram. Soc. 70 (1987) 521.
31. T. Noguchi, M. Mizuno, Bull. Chem. Soc. Jpn. 41 (1968) 1583.
32. V. Ebert, E. Cohn, Z. Anorg. Allg. Chem. 213 (1933) 321.
33. I. Hinz, A. Dietzel, Ber. Deut. Keram. Ges. 39 (1962) 530.
34. S. de Aza, C. Richmond, J. White, Trans. J. Br. Ceram. Solc. 73 (1974) 109.
35. N. Zhirnova, Zh. Prikl. Khim. 12 (1940) 1278.
36. D. Viechnicki, V. Stubican, J. Am. Ceram. Soc. 48 (1965) 292.
37. Yin and Argent, J. Ph. Equilib. 14 (1993) 588-600.
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Thermo-Calc Software
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List of all phases included in TCOX5
The elements in phase names are rearranged in the alphabetical order.
One can list phases and constituents in the Database module and the GES module.
Supplementary information has been included in the phase definitions. In order to show the
information, it is recommended to use “List-System” with the option of “Constituents” in the
Database module.
AF
ALPHA_SPINEL
ANDALUSITE
ANORTHITE
BCC_A2
C12A7
C1A1
C1A2
C1A6
C1A8M2
C2A14M2
C2F
C3A1
C3A2M1
C4WF4
C4WF8
CA1CR2O4_A
CA1CR2O4_B
CA2SIO4_ALPHA
CA2SIO4_ALPHA_PRIME
CA3CR2SI3O12
CA6ZR19O44
CACRSI4O10
CAF2
CAMN2O4
CAMO3
CAY2O4
CAY4O7
CAZR4O9
CAZRO3_C
CBCC_A12
CF
CF2
CLINO_PYROXENE
CORDIERITE
CORUNDUM
CRISTOBALITE
CUB_A13
CW3F
CWF
DIAMOND_FCC_A4
FCC_A1
FLUORITE
GAS
GRAPHITE
HALITE
HATRURITE
HCP_A3
IONIC_LIQ
KYANITE
LARNITE
LOWCLINO_PYROXENE
M2O3C
M2O3H
MELILITE
MERWINITE
MN1O2
MN2YO5
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MNYO3_HEX
MULLITE
NI6MNO8_TYPE
NIMNO3
OLIVINE
ORTHO_PYROXENE
PROTO_PYROXENE
PSEUDO_WOLLASTONITE
QUARTZ
RANKINITE
RHODONITE
SAPPHIRINE
SILLIMANITE
SPINEL
TRIDYMITE
WOLLASTONITE
Y2S2A_Y2SI2O7
Y2S2B_Y2SI2O7
Y2S2D_Y2SI2O7
Y2S2G_Y2SI2O7
Y2SIO5
YAG
YAM
YAP
ZIRCON
ZR3Y4O12
ZRO2_MONO
ZRO2_TETR
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List of models for all the phases included in TCOX5
AF, 2 subl 1:1
: AL2O3 : FE2O3
> This is Al2O3.Fe2O3. Prototype FeGaO3 (oP40, Pna21)
ALPHA_SPINEL, 4 subl 1:2:2:4
: MG+2,MN+2,MN+3,NI+2 :
: AL+3,CR+3,FE+3,MN+2,MN+3,VA :
: MN+2,VA :
: O-2 :
> This is Mn3O4 (rt) (tI28, I41/amd)
ANDALUSITE, 4 subl 1:1:1:5
: AL+3 : AL+3 : SI+4 : O-2 :
> This is a high-pressure phase (Al2O3.SiO2)
ANORTHITE, 4 subl 1:2:2:8
: CA+2 : AL+3 : SI+4 : O-2 :
> This is CaO.Al2O3.2SiO2
BCC_A2, 2 subl 1:3
: AL,CA,CR,FE,MG,MN,NI,SI,Y,ZR : C,O,VA :
C12A7, 4 subl 6:6:1:16.5
: CA+2 : AL+3 : AL+3,FE+3 : O-2 :
> This is 12CaO.7Al2O3 (oS100, Cmc21), not stable under anhydrous conditions.
C1A1, 4 subl 3:5:1:12
: CA+2 : AL+3 : AL+3,FE+3 : O-2 :
> This is CaO.Al2O3 (mP84, P121/c1) with solubility of Fe
C1A2, 4 subl 1:3:1:7
: CA+2 : AL+3 : AL+3,FE+3 : O-2 :
> This is CaO.2Al2O3 (mS48, C12/c1) with solubility of Fe
C1A6, 3 subl 1:12:19
: CA+2 : AL+3,FE+3 : O-2 :
> This is CaO.6Al2O3 Prototype BaFe12O19 (hP66, P63/mmc) with solubility of Fe
C1A8M2, 3 subl 1:8:2
: CAO : AL2O3 : MGO :
> This is CaO.8Al2O3.2MgO
C2A14M2, 3 subl 2:14:2
: CAO : AL2O3 : MGO :
> This is 2CaO.14Al2O3.2MgO
C2F, 3 subl 2:2:5
: CA+2 : AL+3,FE+3 : O-2 :
> This is 2CaO.Fe2O3. Prototype Sr2Fe2O5 (oI44, Imma) with solubility of Al
C3A1, 3 subl 3:2:6
: CA+2 : AL+3,FE+3 : O-2 :
> This is 3CaO.Al2O3 (cP264, Pa-3) with solubility of Fe
C3A2M1, 3 subl 3:2:1
: CAO : AL2O3 : MGO :
> This is 3CaO.2Al2O3.MgO (oP72, Pbcm or Pca21)
C4WF4, 4 subl 4:1:8:17
: CA+2 : FE+2 : FE+3 : O-2 :
> This is 4CaO.FeO.4Fe2O3
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C4WF8, 4 subl 4:1:16:29
: CA+2 : FE+2 : FE+3 : O-2 :
> This is 4CaO.FeO.8Fe2O3
CA1CR2O4_A
: CA1CR2O4 :
> Prototype SrCr2O4 (oP28, Pmmn)
CA1CR2O4_B
: CA1CR2O4 :
> Prototype CaV2O4 (oP28, Pnma)
CA2SIO4_ALPHA, 3 subl 2:1:4
: CA+2,MG+2,MN+2 : SI+4 : O-2 :
> This is 2CaO.SiO2. Prototype Ca2[SiO4] (hP24, P63/mmc)
CA2SIO4_ALPHA_PRIME, 3 subl 2:1:4
: CA+2,FE+2,MG+2,MN+2 : SI+4 : O-2 :
> This is 2CaO.SiO2. Prototype Sr2[SiO4] (oP52, Pnma)
CA3CR2SI3O12, 4 subl 3:2:3:12
: CA+2 : CR+3 : SI+4 : O-2 :
> This is 3CaO.Cr2O3.3SiO2, Urarovite
CA6ZR19O44, 3 subl 6:19:44
: CA+2 : ZR+4 : O-2 :
> Space group hR*
CACRSI4O10, 4 subl 1:1:4:10
: CA+2 : CR+2 : SI+4 : O-2 :
> This is Gillespite
CAF2, 5 subl 1:1:2:3:10
: CA+2 : AL+3 : FE+3 : AL+3,FE+3 : O-2 :
> This is Al2O3.CaO.2Fe2O3
CAMN2O4, 3 subl 1:2:4
: CA+2 : MN+3 : O-2 :
> Prototype CaMn2O4 (Pbcm)
CAMO3, 3 subl 1:1:3
: CA+2 : MN+4,ZR+4 : O-2 :
> This is CaMnO3 and low temp CaZrO3. Prototype GdFeO3 (oP20, Pnma)
CAY2O4, 3 subl 1:2:4
: CA+2 : Y+3 : O-2 :
> This is CaO.Y2O3
CAY4O7, 3 subl 1:4:7
: CA+2 : Y+3 : O-2 :
> This is CaO.2Y2O3
CAZR4O9, 3 subl 1:4:9
: CA+2 : ZR+4 : O-2 :
> Prototype CaZr4O9 (mS224, C12/c1)
CAZRO3_C, 3 subl 1:1:3
: CA+2 : ZR+4 : O-2 :
> Prototype CaTiO3. This is the high-temperature phase (cP5, Pm-3m)
CBCC_A12, 2 subl 1:1
: AL,CR,FE,MG,MN,NI,SI,ZR : C,VA :
> Prototype alpha-Mn (cI58, I-43m)
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CF, 3 subl 1:2:4
: CA+2 : AL+3,FE+3 : O-2 :
> This is CaO.Fe2O3. Prototype CaV2O4 (oP28, Pnma) with solubility of Al
CF2, 3 subl 1:4:7
: CA+2 : FE+3 : O-2 :
> This is CaO.2Fe2O3
CLINO_PYROXENE, 4 subl 1:1:2:6
: CA+2,FE+2,MG+2 : FE+2,MG+2 : SI+4 : O-2 :
> clinoenstatite, diopside, pigeonite, hedenbergite & clinoferrosilite
CORDIERITE, 4 subl 4:2:5:18
: AL+3 : FE+2,MG+2 : SI+4 : O-2 :
> This is 2Al2O3.2MgO.5SiO2 and 2Al2O3.2FeO.5SiO2
CORUNDUM, 3 subl 2:1:3
: AL+3,CR+2,CR+3,FE+2,FE+3,MN+3 :
: CR+3,FE+3,NI+2,VA :
: O-2 :
> This is Al2O3, Cr2O3 and Fe2O3 (hR30, R-3c)
CRISTOBALITE
: SIO2 :
> Prototype SiO2 (cF24, Fd3m)
CUB_A13, 2 subl 1:1
: AL,CR,FE,MG,MN,NI,SI,ZR : C,VA :
> Prototype beta-Mn (cP20, P4_132)
CW3F, 4 subl 1:3:2:7
: CA+2 : FE+2 : FE+3 : O-2 :
> This is CaO.3FeO.Fe2O3 (oS52, Cmcm)
CWF, 4 subl 1:1:2:5
: CA+2 : FE+2 : FE+3 : O-2 :
> This is CaO.FeO.Fe2O3 (oS36, Cmcm)
DIAMOND_FCC_A4, 2 subl 1:1
: AL,C,SI : O,VA :
> Silicon (cF8, Fd-3m)
FCC_A1, 2 subl 1:1
: AL,CA,CR,FE,MG,MN,NI,SI,Y,ZR : C,O,VA :
FLUORITE, 2 subl 2:4
: AL+3,CA+2,CR+3,FE+2,MG+2,MN+2,MN+3, NI+2,Y+3,ZR,ZR+4 :
: O-2,VA :
> Prototype CaF2 (cF12, Fm-3m)
GAS
: AL,AL1C1,AL1C2,AL1O1,AL1O2,AL2,AL2C2,AL2O1,AL2O2,AL2O3,C,C1O1,C1O2,C1SI1,C1SI2,C1SI3,
C1SI4,C2,C2O1,C2SI1,C2SI2,C2SI3,C3,C3O2,C4,C4NI1O4,C5,C5FE1O5,C60,CA,CA1O1,CA2,CR,CR1O1,
CR1O2,CR1O3,CR2,CR2O1,CR2O2,CR2O3,FE,FE1O1,FE1O2,FE2,MG,MG1O1,MG2,MN,MN1O1,
MN1O2,NI,NI1O1,NI2,O1SI1,O1Y1,O1Y2,O1ZR1,O2,O2SI1,O2SI2,O2Y1,O2Y2,O2ZR1,O3,SI,SI2,SI3,Y,
ZR,ZR2 :
GRAPHITE
:C:
> Graphite (hP4, P63/mmc)
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TCOX5
HALITE, 2 subl 1:1
: AL+3,CA+2,CR+3,FE+2,FE+3,MG+2,MN+2, MN+3,NI+2, NI+3,Y+3,ZR+4,VA :
: O-2 :
> This is CaO, FeO, MgO, MnO and NiO (cI2, Im-3m)
HATRURITE, 3 subl 3:1:5
: CA+2 : SI+4 : O-2 :
> This is 3CaO.SiO2 (hR81, R3m)
HCP_A3, 2 subl 1:0.5
: AL,CA,CR,FE,MG,MN,NI,SI,Y,ZR : C,O,VA :
IONIC_LIQ, 2 subl P:Q
: AL+3,CA+2,CR+2,FE+2,MG+2,MN+2,NI+2,SI+4,Y+3,ZR+4 :
: ALO2-1,O-2,SIO4-4,VA,C,CRO3/2,FEO3/2,MNO3/2,SIO2 :
> Ionic liquid mixture, modelled by the ionic two-sublattice model
KYANITE, 4 subl 1:1:1:5
: AL+3 : AL+3 : SI+4 : O-2 :
> This is Al2O3.SiO2 (oP32, Pnma)
LARNITE, 3 subl 2:1:4
: CA+2 : SI+4 : O-2 :
> This is 2CaO.SiO2 (metastable at 1 atm)
LOWCLINO_PYROXENE, 4 subl 1:1:2:6
: CA+2,MG+2 : MG+2 : SI+4 : O-2 :
> This is low-clinoenstatite and low-clinodiopside
M2O3C, 3 subl 2:3:1
: AL+3,CA+2,CR+3,FE+3,MG+2,MN+3,NI+2,Y,Y+3,ZR+4 :
: O-2,VA :
: O-2,VA :
> Prototype Mn2O3 (cI80, Ia-3). This is also cubic Y2O3
M2O3H, 3 subl 2:3:1
: CA+2,MG+2,MN+3,Y,Y+3,ZR+4 :
: O-2,VA :
: O-2,VA :
> Prototype H-La2O3 (hP10, P6_3/mmc). This is hexagonal Y2O3
MELILITE, 5 subl 2:1:1:1:5
: CA+2 : AL+3,MG+2 : AL+3,SI+4 : O-2 :
> This is 2CaO.Al2O3.SiO2, akermanite[2CaO.MgO.2SiO2] & gehlenite
MERWINITE, 4 subl 3:1:2:8
: CA+2 : MG+2 : SI+4 : O-2 :
> This is 3CaO.MgO.2SiO2
MN1O2, 2 subl 1:2
: MN : O :
> This is MnO2 (Pyrolusite). Prototype TiO2 (tP6, P4_2/mnm)
MN2YO5, 4 subl 1:1:1:5
: Y+3 : MN+3 : MN+4 : O-2 :
> Prototype DyMn2O5 (oP32, Pbam; possibly hexagonal at high T)
MNYO3_HEX, 3 subl 1:1:3
: Y+3 : MN+3 : O-2 :
> Prototype LuMnO3 (hP30, P6_3cm)
MULLITE, 4 subl 1:1:1:5
: AL+3 : AL+3 : AL+3,SI+4 : O-2,VA :
> Prototype Al(Al0.7Si0.3)2O4.8 (oP24, Pbam)
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Thermo-Calc Software
TCOX5
NI6MNO8_TYPE, 3 subl 6:1:8
: MG+2,NI+2 : MN+4 : O-2 :
> This is Ni6MnO8 and Mg6MnO8, with an ordered NaCl-type structure
NIMNO3, 2 subl 2:3
: MN+3,MN+4,NI+2 : O-2 :
> Ilmenite structure
OLIVINE, 4 subl 1:1:1:4
: CA+2,FE+2,MG+2,MN+2,NI+2 :
: CA+2,FE+2,MG+2,MN+2,NI+2 :
: SI+4 :
: O-2 :
> This is 2CaO.SiO2, forsterite, monticellite[CaO.MgO.SiO2], fayalite, Ni2SiO4 & tephroite[Mn2SiO4]
ORTHO_PYROXENE, 4 subl 1:1:2:6
: CA+2,MG+2 : MG+2 : SI+4 : O-2 :
> This is enstatite and orthodiopside
PROTO_PYROXENE, 3 subl 1:1:3
: CA+2,MG+2 : SI+4 : O-2 :
> This is protodiopside
PSEUDO_WOLLASTONITE, 3 subl 1:1:3
: CA+2 : SI+4 : O-2 :
> This is CaO.SiO2 (mS120, C12/c1)
QUARTZ
: SIO2 :
> Prototype SiO2 (hP9, P3121 (rt) P6222 (ht))
RANKINITE, 3 subl 3:2:7
: CA+2 : SI+4 :O-2 :
> This is 3CaO.2SiO2 (mP48, P121/c1)
RHODONITE, 3 subl 1:1:3
: CA+2,MN+2 : SI+4 : O-2 :
> This is MnO.SiO2 (aP50, P-1)
SAPPHIRINE
: AL18MG7O40SI3 :
> This is 9Al2O3.7MgO.3SiO2
SILLIMANITE, 4 subl 1:1:1:5
: AL+3 : AL+3 : SI+4 : O-2 :
> This is a high-pressure phase (Al2O3.SiO2)
SPINEL, 4 subl 1:2:2:4
: AL+3,CR+2,CR+3,FE+2,FE+3,MG+2,MN+2,NI+2 :
: AL+3,CA+2,CR+3,FE+2,FE+3,MG+2,MN+2,MN+3,MN+4,NI+2,VA :
: CR+2,FE+2,MG+2,MN+2,VA :
: O-2 :
> This is MgAl2O4, Fe3O4, Mn3O4 (ht) and many more (cF56, Fd-3m)
TRIDYMITE
: SIO2 :
> Prototype SiO2 (hP12, P63/mmc)
WOLLASTONITE, 3 subl 1:1:3
: CA+2,FE+2,MG+2,MN+2 : SI+4 : O-2 :
> This is CaO.SiO2 (aP30, P-1)
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Thermo-Calc Software
TCOX5
Y2S2A_Y2SI2O7, 3 subl 1:1:3
: Y+3 : Y+3 : SI2O7-6 :
> Prototype Sc2Si2O7 (mS22, C12/m1)
Y2S2B_Y2SI2O7, 3 subl 1:1:3
: Y+3 : Y+3 : SI2O7-6 :
> Prototype La4Ge3[GeO4]O10 (aP44, P-1)
Y2S2D_Y2SI2O7, 3 subl 1:1:3
: Y+3 : Y+3 : SI2O7-6 :
> Prototype Y2Si2O7 (oP44, Pnma)
Y2S2G_Y2SI2O7, 3 subl 1:1:3
: Y+3 : Y+3 : SI2O7-6 :
> Prototype Y2Si2O7-b (mP22, P121/c!)
Y2SIO5, 4 subl 1:1:1:1
: Y+3 : Y+3 : SIO4-4 : O-2 :
> This is Y2O3.SiO2 (mS64, C12/c1)
YAG, 3 subl 5:3:12
: AL+3,CR+3,FE+3 : Y+3 : O-2 :
> This is Y3Al5O12 and Y3Fe5O12 (cI160, Ia-3d)
YAM, 4 subl 2:4:1:9
: AL+3,SI+4 : Y+3 : O-2,VA : O-2 :
> This is Y4Al2O9 (mP60, P121/c1)
YAP, 3 subl 1:1:3
: AL+3,CR+3,FE+3 : Y+3 : O-2 :
> This is YAlO3, YCrO3 and YFeO3 (oP20, Pnma)
ZIRCON, 3 subl 1:1:4
: SI+4 : ZR+4 : O-2 :
> This is ZrSiO4 (tI24, I41/amd)
ZR3Y4O12, 3 subl 3:4:12
: ZR+4 : Y+3 : O-2 :
> Prototype Y6UO12 (hR57, R-3)
ZRO2_MONO, 2 subl 2:4
: AL+3,CA+2,CR+3,Y+3,ZR+4 : O-2,VA :
> Prototype ZrO2-m (mP12, P2_1/c, baddeleyite)
ZRO2_TETR, 2 subl 2:4
: AL+3,CA+2,CR+3,FE+2,MG+2,MN+2,MN+3,NI+2,Y+3,ZR+4 : O-2,VA :
> Prototype HgI2 (tP6, P4_2/nmc)
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