The SGTE SGnucl nuclear database

Summary

TO OBTAIN :

- A LIST OF all the unary, binary AND ternary SYSTEMS WHICH HAVE BEEN ASSESSED

- A LIST OF ALL ASSESSED phases IN EACH OF THE SYSTEMS

- A CALCULATED PHASE DIAGRAM FOR EACH OF THE LISTED BINARY SYSTEMS

- ASSiSTANCE WITH PHASE SELECTION

CLICK ON “List of optimized systems and calculated binary phase diagrams.”

General

The SGnucl database has been generated by Thermodata, Grenoble, as part of a much bigger database effort to cover many thermochemical aspects related to the field of nuclear reactors. The SGnucl database is specially made for the investigation of in-vessel chemical reactions. It is an SGTE approved database and has been converted for use with FactSage by GTT Technologies.

The SGnucl database should not be used in conjunction with any other FactSage database. SGnucl is a self-consistently evaluated database designed to be used independently of any other.

Please note that a separate database information document prepared by Thermodata is also supplied with

this database (Click on “Additional documentation from SGTE.”) In addition, an extended version of the text is available upon request. The longer version includes binary and ternary phase diagrams in which comparison is made of experimentally determined values with data calculated using the assessed parameters contained in the database. A full list of references is also included.

The elements included in the database are

O,  U,  Zr, Fe, Cr, Ni, Ar, H

Also included are systems formed among the 6 oxides

UO₂ - ZrO₂ - FeO - Fe₂O₃ - Cr₂O₃ - NiO

The database covers the entire composition range from pure metal to oxide regions and contains critically evaluated thermodynamic parameters for all relevant multicomponent condensed or gaseous substances and solution phases.

Gaseous species stored in SGnucl54BASE.CDB

Ar     Cr     CrO     CrO₂       CrO₃       Cr₂       Fe     FeH₂O₂       FeO     Fe₂       H     HNi      HO     HZr     H₂

H₂NiO₂      HO₂ H₂O     H₂O₂      Ni     NiO     O     OU     OZr     O₂       O₂U     O₂Zr     O₃       O₃U     U     Zr    Zr₂

Condensed stoichiometric substances stored in the SGnucl compound database

(solid phase unless indicated L for liquid)

Cr CrO₂     CrO₃ Cr₂O₃ Cr₃O₄ Cr₅O₁₂      Cr₈O₂₁ Fe    Fe₂O₃ Fe₃O₄ FeHO₂      FeH₂O₂     FeH₃O₃      FeO₄U FeU₆      FeZr₂      FeZr₃

Fe₂H₂O₄     Fe₃Zr Fe₄Zr₁      Fe₄U₃Zr₅      Fe₆U₇₁Zr₂₃      Fe₁₁U₄Zr₇      H₂O(L)     H₂O₂(L)     H₂O₄U H₂Zr H₃U H₄O₅U     Ni     NiO Ni₃O₄ Ni₁₁Zr₉     NiU₆

NiZr     NiZr₂     Ni₂₁Zr₈      Ni₂U Ni₃Zr     Ni₅₇₅Zr₄₂₅      Ni₅U     Ni₅Zr     Ni₇₆₉U₂₃₁      Ni₇₇₈U₂₂₂      Ni₇U₅

Ni₇Zr₂      Ni₉U₇         O O₂U    O₂Zr     O₃U   O₈U₃ O₉U₄     U     Zr                 

Condensed solution phases stored in the SGnucl solution database

Phase LIQUID, Model RKMP:

Constituents:

Cr, (Cr2O3):2, Fe, FeO, (Fe2O3):2, Ni, NiO, O, O2U, O2Zr, U, Zr

Phase FCC_C1, Model RKMP:

Constituents:

O, O2U, O2Zr, U, Zr

Phase TETOXIDE, Model RKMP:

Constituents:

O2U, O2Zr

Phase BCC_A2, Model SUBL:

Sublattice structure: <O, Va>3.000 <Cr, Fe, Ni, U, Zr>1.000

Constituents:

O3Cr, O3Fe, O3Ni, O3U, O3Zr

Va3Cr, Va3Fe, Va 3Ni, Va3U, Va3Zr

Phase FCC_A1, Model RKMP:

Constituents:

Cr, Fe, Ni, U, Zr

Phase HCP_A3, Model SUBL:

Sublattice structure: <O, Va>1.000 <Cr, Fe, Ni, U, Zr>2.000

Constituents:

OCr2, OFe2, ONi2, OU2, OZr2

VaCr2, VaFe2, VaNi2, VaU2, VaZr2

Phase LAVES, Model SUBL:

Sublattice structure: <Cr, Fe, Zr>2.000 <Fe, U, Zr>1.000

Constituents:

Cr2Fe, Cr2U, Cr2Zr

Fe2Fe, Fe2U, Fe2Zr

Zr2Fe, Zr2U, Zr2Zr

Phase FCC_B1, Model RKMP:

Constituents:

(Cr2O3):2, FeO, (Fe2O3):2, NiO

Phase RHO, Model RKMP:

Constituents:

(Cr2O3):2, (Fe2O3):2

Phase SPINEL, Model RKMP:

Constituents:

Cr3O4, Cr2FeO4, Cr2NiO4

Fe2NiO4, Fe3O4, Ni3O4

Phase SIGMA, Model SUBL:

Sublattice structure: <Fe, Ni>8.000 <Cr>4.000 <Cr, Fe, Ni>18.000

Constituents:

Fe8Cr4Cr18, Fe8Cr4Fe18, Fe8Cr4Ni18

Ni8Cr4Cr18, Ni8Cr4Fe18, Ni8Cr4Ni18

Phase TETMETAL, Model RKMP:

Constituents:

Cr, Fe, U, Zr

Phase ORTA20, Model RKMP:

Constituents:

Fe, U, Zr

Phase DELTA, Model SUBL:

Sublattice structure: <Zr>1.000 <U, Zr>2.000

Constituents:

Zr1U2, Zr1Zr2

Binary metal-based systems which have been assessed

Cr-Fe   Cr-Ni   Cr-O   Cr-U   Cr-Zr   Fe-Ni   Fe-O   Fe-U   Fe-Zr   Ni-O   Ni-U   Ni-Zr   O-U   O-Zr   U-Zr

Pseudo-binary oxide systems which have been assessed

Cr₂O₃-FeO     Cr₂O₃-Fe₂O₃        Cr₂O₃-NiO     Cr₂O₃-O₂U     Cr₂O₃-O₂Zr     FeO-Fe₂O₃         FeO-NiO       

FeO-O₂U     FeO-O₂Zr     Fe₂O₃-NiO     Fe₂O₃-O₂U     Fe₂O₃-O₂Zr     NiO-O₂U     NiO-O₂Zr     O₂U-O₂Zr

Ternary systems which have been assessed

Cr-Fe-Ni     Cr-Fe-O     Cr-Fe-Zr     Cr-Ni-O     Fe-Ni-O     Fe-O-U     Fe-O-Zr     Fe-U-Zr     O-U-Zr

General comments

Comparative calculations have been made for all the assessed binary and ternary systems contained in the database, with the purpose of checking the agreement with the experimentally observed properties for each system.  It should nevertheless be borne in mind that the amount of published information varies significantly both in quantity and quality from system to system so that, while every effort has been made to provide the best data possible, there is still a degree of uncertainty associated with calculated results. In particular, due to an absence of experimental data for the systems Cr₂O₃-UO₂, Cr₂O₃-ZrO₂, Fe₂O₃-ZrO₂, NiO-UO₂ and NiO-ZrO₂, it was necessary to use estimation techniques to obtain required values.  Consequently, particular care should be excercised in interpreting calculated results when these oxide combinations are involved.

In a binary system, if no assessed mixing parameters are available for a particular phase, the phase will be treated as ideal. Correspondingly, the properties of a ternary or higher-order phase will be calculated applying the appropriate models used in the database. This procedure may give useable results if the alloy compositions in question are close to a pure component or to a binary edge for which assessed data are available. However, results of calculations for other composition ranges should be treated with extreme caution.