The NUCLEA-15 database by IRSN (TDnucl)
Since 1990 there has been interest in the assessment of thermodynamic data for a number of compounds of reactor materials and fission products based on the recommendations of a specialists meeting held at JRC-Ispra, Italy [JRC90] Critical Assessments have been made on a very large number of compounds and systems. NUCLEA is a Thermodynamic Database built for collecting all this knowledge and maintained by the Institut de Radioprotection et de Sureté Nucléare (IRSN) in France.
NUCLEA is a thermodynamic database for in and ex-vessel applications containing 18+2 elements:
Ag–Al–B–Ba–C–Ca–Cr–In–Fe-La-Mg-Ni-O-Ru-Si-Sr-U-Zr (+Ar-H)
and 15 oxide systems:
Al2O3-B2O3-BaO-CaO-Cr2O3-FeO-Fe2O3-In2O3-La2O3-MgO-NiO-SiO2-SrO-UO2-ZrO2
This database has to cover the entire field from metal to oxide domains. It allows the user to calculate the thermochemical equilibrium state at any step of a severe accident and to use the results of the thermodynamic approach for improving the predictions of thermo-hydraulic or other accidents codes.
The Gibbs-energy of all possible multicomponent condensed or gaseous substances and solution phases are modelled. The binary and ternary Gibbs energy parameters were critically assessed by means of sophisticated optimisation procedures.
Applications of a global thermodynamic approach, i.e. the simultaneous use of a high-quality thermodynamic database and an equilibrium calculation code, are numerous:
- condensed state phase diagrams, transitions, liquidus/solidus, compositions and proportions,
- coupling thermodynamics and thermos-hydraulic, viscosity, segregation, residual power, distribution,
- gaseous fission products release in any external conditions …
Such a database is much more than a compilation of thermodynamic data from various sources, its constitution needs a considerable work for self-consistency analysis, to ensure that all the available experimental information is satisfactorily reproduced.
Pure components:
The NUCLEA Thermodynamic Database for in- and ex-vessel applications contains the 18+2 elements listed above, Ar and H are not taken into account in condensed solution phases.
Condensed Solution Phases:
The condensed solutions (59 non-stoichiometric phases based on 275 reference substances) were deduced from the analysis of the assessed sub-systems (binary, ternary, …); some of them may present miscibility gaps. Further details are given in the documentation in pdf-format.
Condensed Substances:
The overall number of stoichiometric substances presently contained in the database is 521.
Hydrogen was added because it is a major component of the system, but the dissolution of hydrogen in condensed solid and liquid solutions is not taken into account at this time. (Compare pdf-document for more details).
Gaseous Species:
The gas phase contains 207 species and is treated as ideal mixture (for further details, see pdf-document).
Contained Systems:
The database contains 153 binary, 95 pseudo-binary, 20 ternary and 14 pseudo-ternary and 4 pseudo-quaternary assessed systems. For the details on the scope of ternary and quaternary assessments refer to the pdf-version of the documentation.
Assessed Systems
Binary Systems
Ag-Al Ag-B Ag-Ba Ag-C Ag-Ca Ag-Cr Ag-Fe Ag-In Ag-La
Ag-Mg Ag-Ni Ag-O Ag-Ru Ag-Si Ag-Sr Ag-U Ag-Zr Al-B
Al-Ba Al-C Al-Ca Al-Cr Al-Fe Al-In Al-La Al-Mg Al-Ni
Al-O Al-Ru Al-Si Al-Sr Al-U Al-Zr B-Ba B-C B-Ca
B-Cr B-Fe B-In B-La B-Mg B-Ni B-O B-Ru B-Si
B-Sr B-U B-Zr Ba-C Ba-Ca Ba-Cr Ba-Fe Ba-In Ba-La
Ba-Mg Ba-Ni Ba-O Ba-Ru Ba-Si Ba-Sr Ba-U Ba-Zr C-Ca
C-Cr C-Fe C-In C-La C-Mg C-Ni C-O C-Ru C-Si
C-Sr C-U C-Zr Ca-Cr Ca-Fe Ca-In Ca-La Ca-Mg Ca-Ni
Ca-O Ca-Ru Ca-Si Ca-Sr Ca-U Ca-Zr Cr-Fe Cr-In Cr-La
Cr-Mg Cr-Ni Cr-O Cr-Si Cr-Ru Cr-Sr Cr-U Cr-Zr Fe-In
Fe-La Fe-Mg Fe-Ni Fe-O Fe-Ru Fe-Si Fe-Sr Fe-U Fe-Zr
In-La In-Mg In-Ni In-O In-Ru In-Si In-Sr In-U In-Zr
La-Mg La-Ni La-O La-Ru La-Si La-Sr La-U La-Zr Mg-Ni
Mg-O Mg-Ru Mg-Si Mg-Sr Mg-U Mg-Zr Ni-O Ni-Ru Ni-Si
Ni-Sr Ni-U Ni-Zr O-Ru O-Si O-U O-Sr O-Zr Ru-Si
Ru-Sr Ru-U Ru-Zr Si-Sr Si-U Si-Zr Sr-U Sr-Zr U-Zr.
Pseudo-Binary Subsystems
Al-B-O Al2O3
- B2O3
Al-Ba-O Al2O3
- BaO
Al-Ca-O Al2O3
- CaO
Al-Cr-O Al2O3
- Cr2O3
Al-Fe-O Al2O3
– FeO Al2O3 - Fe2O3
Al-In-O Al2O3
–In2O3
Al-La-O Al2O3
– La2O3
Al-Mg-O Al2O3
– MgO
Al-Ni-O Al2O3
– NiO
Al-O-Si Al2O3
– SiO2
Al-O-Sr Al2O3 – SrO
Al-O-U Al2O3
– UO2
Al-O-Zr Al2O3
– ZrO2
B-Ba-O B2O3
– BaO
B-Ca-O B2O3
– CaO
B-Cr-O B2O3
– Cr2O3
B-Fe-O B2O3
– Fe2O3
B-In-O B2O3 – In2O3t
B-La-O B2O3
– La2O3
B-Mg-O B2O3
– MgO
B-Ni-O B2O3
– NiO
B-O-Si B2O3
– SiO2
B-O-Sr B2O3 – SrO
B-O-U B2O3
– UO2
B-O-Zr B2O3
– ZrO2
Ba-Ca-O BaO – CaO
Ba-Cr-O BaO – Cr2O3
Ba-Fe-O BaO – FeO BaO
– Fe2O3
Ba-In-O BaO
– In2O3
Ba-La-O BaO – La2O3
Ba-Mg-O BaO – MgO
Ba-Ni-O BaO – NiO
Ba-O-Si BaO – SiO2
Ba-O-Sr BaO – SrO
Ba-O-U BaO – UO2
Ba-O-Zr BaO – ZrO2
Ca-Cr-O CaO – CrO CaO
– Cr2O3
Ca-Fe-O CaO –
FeO CaO – Fe2O3
Ca-In-O CaO – In2O3
Ca-La-O CaO – La2O3
Ca-Mg-O CaO – MgO
Ca-Ni-O CaO – NiO
Ca-O-Si CaO – SiO2
Ca-O-Sr CaO – SrO
Ca-O-U CaO – UO2
Ca-O-Zr CaO – ZrO2
Cr-In-O Cr2O3
– In2O3
Cr-La-O Cr2O3
– La2O3
Cr-Mg-O Cr2O3
– MgO
Cr-O-Si CrO
- Cr2O3 CrO
– SiO2
Cr-O-Sr Cr2O3
– SrO
Cr-O-U Cr2O3
– UO2
Cr-O-Zr Cr2O3
– ZrO2
Fe-In-O FeO – In2O3 Fe2O3
– In2O3
Fe-La-O FeO
- La2O3 Fe2O3
– La2O3
Fe-Mg-O FeO – MgO Fe2O3
– MgO
Fe-O-Si FeO
- Fe2O3
FeO – SiO2
Fe-O-Sr FeO – SrO Fe2O3
– SrO
In-La-O In2O3
– La2O3
In-Mg-O In2O3
– MgO
In-Ni-O In2O3
– NiO
In-O-Si In2O3
– SiO2
In-O-Sr In2O3
– SrO
In-O-U In2O3
– UO2
In-O-Zr In2O3
– ZrO2
La-Mg-O La2O3
– MgO
La-Ni-O La2O3
– NiO
La-O-Si La2O3
– SiO2
La-O-Sr La2O3
– SrO
La-O-U La2O3
– - UO2
La-O-Zr La2O3
– ZrO2
Mg-Ni-O MgO – NiO
Mg-O-Si MgO – SiO2
Mg-O-Sr MgO _ SrO
Mg-O-U MgO – UO2
Mg-O-Zr MgO – ZrO2
Ni-O-Si NiO
– SiO2
Ni-O-Sr NiO
– SrO
Ni-O-U NiO – UO2
Ni-O-Zr NiO – ZrO2
O-Si-Sr SiO2
– SrO
O-Si-U SiO2
– UO2
O-Si-Zr SiO2
– ZrO2
O-Sr-U SrO – UO2
O-Sr-Zr SrO – ZrO2
Ternary Systems
B-C-Fe B-C-U B-C-Zr B-Fe-U B-Fe-Zr
C-Cr-Fe C-Cr-Ni C-Fe-Ni C-O-U C-O-Zr
C-U-Zr Cr-Fe-O Cr-Fe-Ni Cr-Fe-Zr Cr-Ni-O
Fe-Ni-O Fe-O-U Fe-O-Zr Fe-U-Zr O-U-Zr
Pseudo-Ternary Systems
Al-B-Ca-O Al2O3
– B2O3 – CaO
Al-B-O-Si Al2O3
– B2O3 – SiO2
Al-B-O-Mg Al2O3
– B2O3 –MgO
Al-Ca-O-Mg Al2O3
– CaO- MgO
Al-Ca-O-Si Al2O3
– CaO – SiO2
Al-Mg-O-Si Al2O3
– MgO – SiO2
Al-O-Si-U Al2O3
– SiO2 – UO2
Al-O-Si-Zr Al2O3
– SiO2 – ZrO2
Al-O-U-Zr Al2O3
– UO2 – ZrO2
B-Ca-Mg-O B2O3
– CaO – MgO
B-Ca-O-Si B2O3
– CaO – SiO2
B-Mg-O-Si B2O3
– MgO – SiO2
Ca-Mg-O-Si CaO
– MgO – SiO2
O-Si-U-Zr SiO2
– UO2 – ZrO2
Quaternary Systems
Al-Ca-Fe-O Al2O3
– CaO – FeO – Fe2O3
Al-Fe-O-Si Al2O3
– FeO – Fe2O3 – SiO2
Ca-Cr-O-Si CaO
– CrO - Cr2O3 – SiO2
Ca-Fe-O-Si CaO
– FeO – Fe2O3 – SiO2
[JRC90]
Fission Products Chemistry in Severe Nuclear Reactor Accidents, Specialist´s
Meeting at JRC-Ispra, 15-17 January 1990, EUR 12989 EN(1990), A.L. Nichols ed.