Thermodynamic
database for nuclear applications,
MOX-TDB
a consistent database with 9 elements
and more than 70 assessed binary or ternary systems for the GEMINI2 equilibrium
calculation code.
O-Pu-U-Zr-Fe-Ba-La-Sr-Ru + Ar-H
MOX-TDB is a thermodynamic
database for nuclear applications, incorporating PLUTONIUM.
This database
has to cover the entire field from metal to oxide domains. It allows the user
to calculate with the GEMINI2 code the thermochemical equilibrium states and to
use the results of the thermodynamic approach for improving the predictions of
thermo-hydraulic or other 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.
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.
The MOX
Thermodynamic Database is strictly consistent with the NUCLEA TDB.
GENERAL DESCRIPTION
PURE COMPONENTS.
The MOX Thermodynamic Database contains the 9 + 2
following elements :
O-Pu-U-Zr-Fe-Ba-La-Ru-Sr
+ Ar-H,
Ar and H are not
taken into account in condensed solution phases but only in condensed and
gaseous compounds.
CONDENSED SOLUTION PHASES.
The condensed solutions
(23 non-stoichiometric phases) were deduced from the analysis of the assessed
sub-systems (binary, ternary, …) ; some of them present possible miscibility
gaps.
CONDENSED SUBSTANCES.
69 condensed
stoichiometric substances are included in the database.
GASEOUS SPECIES.
The 45 gaseous species
are considered as an ideal mixture.
MOX-TDB PACKAGE
This package is constituted of :
the MOX Thermodynamic Database
+
the HANDBOOK of 70 calculated phase diagrams with experimental points
******************************************************
MOX –
GEMINI2
A consistent thermodynamic database with a powerful thermochemical equilibrium calculation code.
*********************************
GEMINI2 ************* V3.41 *************
ISOTHERMAL AND ISOCHORIC
CALCULATION
T/K : 2598.15
v/L : .100000E+01
INITIAL AMOUNT MOLES
O
.33330000E+00
PU
.16670000E+00
U
.16670000E+00
ZR
.33330000E+00
____________________________________________________________________________
EQUILIBRIUM
----------------------------------------------------------------------------
SOLUTION(S) Component
mol atomic fraction
----------------------------------------------------------------------------
LIQUID
.995495E+00 .995495E+00
O .330801E+00 .332298E+00
PU .165139E+00 .165887E+00
U
.166408E+00 .167161E+00
ZR .333146E+00 .334654E+00
LIQUID
.445679E-02 .445679E-02
O .247880E-02 .556186E+00
PU .153629E-02 .344707E+00
U .288359E-03 .647012E-01
ZR .153339E-03 .344057E-01
----------------------------------------------------------------------------
GAS pressure (atm) mol volumic
fraction
----------------------------------------------------------------------------
O1PU1(G) .304033E-02
.142613E-04 .512508E+00
PU1(G) .207346E-02
.972599E-05 .349523E+00
O1U1(G) .576460E-03
.270400E-05 .971736E-01
O2U1(G) .136360E-03
.639623E-06 .229861E-01
O1ZR1(G) .529637E-04
.248437E-06 .892807E-02
O2ZR1(G) .120264E-04
.564123E-07 .202729E-02
U1(G) .339479E-04
.159240E-06 .572259E-02
O2PU1(G) .371741E-05
.174372E-07 .626642E-03
ZR1(G) .288145E-05
.135160E-07 .485725E-03
____________________________________________________________________________
BALANCE (mol)
----------------------------------------------------------------------------
References Solution(s) Substance(s)
Gas Total Activity
----------------------------------------------------------------------------
O
O2(G) .33328E+00 .00000E+00
.18642E-04 .33330E+00 .45289E-06
PU
PU1(L) .16668E+00 .00000E+00
.24005E-04 .16670E+00 .12283E+00
U
U1(L) .16670E+00 .00000E+00
.35034E-05 .16670E+00 .29842E+00
ZR
ZR1(L) .33330E+00 .00000E+00
.31836E-06 .33330E+00 .39836E+00
----------------------------------------------------------------------------
TOTAL .99995E+00
.00000E+00 .46469E-04 .10000E+01
ATOMIC FRACTION .99995E+00
.00000E+00 .46469E-04
DF/RT -.57263E+01
.00000E+00 -.35501E-03 -.5726663837145E+01
ACCURACY (mol) .63E-09
PRESSURE (atm) .593245E-02
****************************************************************************
MOX – HANDBOOK
the collection of the 70 phase diagrams assessed in
MOX-TDB.
******************************************************
Contact :
THERMODATA
6 rue du Tour de l’Eau, 38400 Saint Martin d’Hères – France
Tel. (+33) 4 76 42 76 90 E-mail : contact@thermodata.eu