Thermochemical
databases for pure substances and solutions
including alloys, oxides, sulfides, ceramics, aqueous,
nuclear and other inorganic systems
Thermochemical
Databases: |
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Thermodynamic
databases contain parameters giving the Gibbs energy, G, of
pure substances (compounds) as functions of temperature, T,
(and pressure P), and of solutions as functions of T, (P)
and composition. For a given set of constraints (such as temperature,
total pressure and total mass of each element) software packages
exist that can calculate the equilibrium conditions by minimizing
the total Gibbs energy of the system. This is mathematically
equivalent to solving all the equilibrium constant equations
simultaneously. Data are automatically extracted as required
from the databases.
Many thermodynamic databases
are obtained from “assessed data”, that is to
say developed by critical evaluation and “optimization”
of available thermodynamic and phase equilibrium data by
a technique which has become known as the “Calphad
Method.”. For compounds and solutions there are many
kinds of thermodynamic data such as calorimetric data (heat
capacities, enthalpies of mixing, enthalpies of solution),
vapor pressure data, data for chemical potentials or activities
(from electrochemical cells, vapor pressure measurements,
isopiestic measurements, etc.), experimental phase diagrams
and phase equilibrium data (involving solids, liquids and
gases), etc. These diverse kinds of data are not independent
of each other, but are related through the Gibbs functions,
G, of the phases. For each phase there is a Gibbs function
G(T, P, composition). This function provides a complete
thermodynamic description of the phase because all other
thermodynamic functions can be calculated from it by taking
the appropriate derivatives.
The
list of principal pure substance and solution databases
include FACT
(developed by CRCT), FactSage
(developed by CRCT, GTT and The Spencer Group), MTDATA
(developed by NPL), Pandat
(developed by CompuTherm), Thermo-Calc
(Stockholm, Sweden), Thermodata
(Grenoble, France) and ThermoTech
(Surrey, England). There are other databases that are limited
to pure substances; these include HSC
Chemistry (developed by Outotec) and Malt
(developed by Kagaku Gijutsu-Sha). Several of the database
developers belong to SGTE
(Scientific Group Thermodata Europe) - a consortium of centers
engaged in the development of thermodynamic databanks for
inorganic and metallurgical systems and their application
to practical problems.
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Pure
Substances Databases: |
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Pure
substances data (Δ Ho25C, So25C and Cp(T)) are mainly
taken and fitted from standard compilations. The various databases
are often quite similar or identical for many compounds and
include pure substances data on gases, plasmas, liquids and
solids. Although some simple organic species may be included,
the pure substances databases reported here are primarily
devoted to inorganic substances.
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SGTE |
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(Scientific
Group Thermodata Europe) - contains data on about 4200 species.
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FACT53 |
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HSC
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MALT2 |
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(Kagaku
Gijutsu-Sha) – over 4900 species. |
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SGPS
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(FactSage)
– taken from SGTE. |
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SSUB |
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(Thermo-Calc)
- taken from SGTE. |
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Thermocomp
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(Thermodata)
– over 5,000 species. |
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General
Databases : |
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SGTE |
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over
300 completely assessed binary alloy systems and 120 ternary
and higher-order systems that include the 78 elements Ag,
Al, Am, As, Au, B, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs,
Cu, Dy, Er, Eu, Fe, Ga, Gd, Ge, Hf, Hg, Ho, In, Ir, K, La,
Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, Os, P, Pa, Pb,
Pd, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn,
Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Y, Yb, Zn, Zr.
Developers often adopted this alloy database as a staring
point for their own assessments. |
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MTSOL |
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SSOL
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Thermalloy |
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(Thermodata)
– data on about 800 binary or quasi-binary (oxides or
salts) systems, 160 ternary or quasi-ternary systems, and
around 20 quaternary and quinary systems of industrial interest
for use in steel, solder, noble alloys, light metals, superalloys,
nuclear safety, etc. applications. |
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Copper,
Nickel, Lead and Noble Metal Databases: |
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FSCopp |
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(FactSage)
- directed primarily to the liquid state of Cu-rich alloys
including elements Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd,
Ce, Co, Cr, Fe, Ga, Ge, In, Li, Mg, Mn, Nb, Nd, Ni, O, P,
Pb, Pd, Pt, Pr, S, Sb, Se, Si, Sm, Sn, Sr, Te, Ti, Tl, V,
Y, Zn, Zr as well as data for Cu-rich solid phases. |
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PanNickel |
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(CompuTherm)
- Ni-rich (min. 50 wt.%) alloys (50 phases) with Ni, Al, B,
C, Co, Cr, Fe, Hf, Mo, N, Nb, Re, Si, Ta, Ti, W, Zr. |
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TCNI
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(Thermo-Calc
& ThermoTech) – Ni-based superalloys with Al, Co,
Cr, Fe, Hf, Mo, Nb, Re, Si, Ta, Ti, W, Zr, B, C, N used for
Ni-based superalloy design and engineering.
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FSLead |
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(FactSage)
- directed primarily to the liquid state of Pb-rich alloys
and includes Ag, Al, As, Au, Bi, C, Ca, Cd, Cu, Fe, Ga, Ge,
Hg, In, Mn, Ni, O, Pd, S, Sb, Se, Si, Sn, Sr, Te, Tl, Zn,
Zr as well as Pb-rich solid phases and is intended to provide
a sound basis for calculations relating to lead production
and refining. |
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FSnobl
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(FactSage)
- alloys of Ag, Au, Ir, Os, Pd, Pt, Rh, Ru alloyed amongst
themselves and also in alloys with the metals Al, As, Bi,
C, Co, Cr, Cu, Fe, Ge, In, Mg, Ni, Pb, Sb, Si, Sn, Ta, Te,
Ti, Tl, Zn, Zr. |
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Aluminum,
Magnesium and Titanium Databases: |
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FSLite |
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(FactSage)
- selected binary, ternary and quaternary alloy systems that
include the elements Al-B-C-Ce-Cr-Cu-Fe-Hf-Li-Mg-Mn-Mo-Nb-Nd-Ni-Si-Sn-Ta-Ti-V-Y-W-Zn-Zr
and is intended to provide a sound basis for calculations
relating to the production and heat treatment of Al-, Mg-,
and Ti-based alloys. |
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FThall |
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(CompuTherm)
- Ni-rich (min. 50 wt.%) alloys (50 phases) with Ni, Al, B,
C, Co, Cr, Fe, Hf, Mo, N, Nb, Re, Si, Ta, Ti, W, Zr. |
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PanAluminium |
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(CompuTherm)
- Al-rich (min. 80 wt.%) alloys (110 phases) with Al, B, C,
Cr, Cu, Fe, Hf, Mg, Mn, Ni, Si, Sr, Ti, V, Zn, Zr used as
commercial casting and wrought alloys. |
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PanMagnesium |
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(CompuTherm)
- commercial Mg-rich alloys (285 phases) with Mg, Ag, Al,
Ca, Ce, Cu, Fe, Gd, Li, Mn, Nd, Sc, Si, Sr, Y, Zn, Zr. |
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PanTitanium |
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(CompuTherm)
- commercial Ti-rich (min. 80 wt.%) alloys (90 phases) with
Ti, Al, B, C Cr, Cu, Fe, H, Mo, N, Nb, Ni, O, Si, Sn, Ta,
V, Zr. |
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MTAL |
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TTMg |
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TTAl |
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(Thermo-Calc)
- Al-based alloys with B-C-Cr-Cu-Fe-Mg-Mn-Ni-Si-Sr-Ti-V-Zn-Zr
used for Al-based alloy design and engineering. |
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TTTi |
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(Thermo-Calc
& ThermoTech) - Al-based alloys with Al, Cr, Cu, Fe, Mo,
Nb, Ni, Si, Sn, Ta, V, Zr, C, O, N, B used for Ti-based alloy
design and engineering. |
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TTTiAl |
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(Thermo-Calc
& ThermoTech) - TiAl-based alloys with Ti-Al-Cr-Mn-Mo-Nb-Si-Ta-V-W-Zr-O-B
used for TiAl-based alloy design and engineering. |
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Steel
Databases |
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FSstel |
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(FactSage)
- data for 115 completely assessed binary alloy systems, 85
ternary and 17 quaternary systems that include the elements
Al, B, Bi, C, Ca, Ce, Co, Cr, Cu, Fe, La, Mg, Mn, Mo, N, O,
Nb, Ni, P, Pb, S, Sb, Si, Sn, Ti, V, W, Zr and is intended
to provide a sound basis for calculations covering a wide
range of steelmaking processes. |
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PanIron |
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(CompuTherm)
- Fe-rich (min. 70 wt.%) alloys (55 phases) with Al, C, Co,
Cr, Fe, Mn, Mo, N, Nb, Ni, P, S, Si, V, W. |
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TCAB |
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TCFE |
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(Thermo-Calc)
- Fe-rich (min. 50 wt.%) alloys of Al, B, C, Co, Cu, Fe, Mg,
Mn, Mo, N, Nb, Ni, O, P, S, Si, Ti, V, W. |
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MTFEDLSL |
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Oxide,
Slag and Salt Databases |
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FToxid |
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(FACT)
– pure oxides and solid and liquid solutions (46 phases)
formed among Al2O3, CaO, FeO, Fe2O3, MgO, SiO2 and includes
various combinations of the above oxides with oxides of As2O3,
B2O3, CoO, CrO, Cr2O3, Cu2O, GeO2, K2O, Na2O, MnO, NiO, PbO,
SnO, TiO2, Ti2O3, ZnO, ZrO2 as well as data for Al2O3-Re2O3
where Re = La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er,
Tm, Yb, Lu and dilute liquid solutions of S-SO4-PO4-H2O/OH-CO3-F-Cl-I. |
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NPL
Oxide |
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for liquid oxides, crystalline solutions and stoichiometric
substances within the K2O-Na2O-CaO-MgO-Cu-Fe-O-Al2O3-SiO2-S
system with additions of B2O3, CaF2, CoO, Cr-O, Li2O, Nb2O5,
NiO, MnO, P2O5, PbO, V2O5, ZnO, ZrO2, PbO, Co-Cu-Fe-Ni-S-O
mattes and metallic phases, and dilute solutions of OH-, SO42-,
CO32- in selected liquid oxides. |
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SLAG2 |
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ION1 |
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(Thermo-Calc)
- ionic database for some oxides, sulfides and nitrides includes
Me-O systems: (Me=Al, Bi, Ca, Cr, Cu, Fe, Mg, Ni, Si); higher
order systems Al2O3-CaO-MgO, Al2O3-CaO-SiO2, Bi-Cu-O, Ca-Cu-O,
CaO-MgO-SiO2, CaO-Fe-O-SiO2, Cr-Ni-O, Si-Al-O-N, Al-Ca-Mg-Si-O;
Me-S systems Fe-S, Cu-S; Me-As systems Cu-As, Fe-As; N-containing
systems Al-Fe-N, Si-Al-O-N. For use in alloy design and engineering. |
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NOX2 |
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Salt
Databases |
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FTsalt |
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(FACT)
- pure salts and solutions (72 phases) formed among various
combinations of the 20 cations Li-Na-K-Rb-Cs-Mg-Ca-Sr-Ba-NH4-Mn-Al-Fe(II)-Fe(III)-Co-Ni-Pb-La-Ce-Nd
and 8 anions F-Cl-Br-I-NO3-OH-CO3-SO4 as well as dilute solutions
of O2- and OH-. |
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NPL
SALTS |
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for more than 90 binary systems and multicomponent solution
phases from combinations of the following components: LiF,
LiCl, LiBr, LiI, NaF, NaCl, NaBr, NaI, KF, KCl, KBr, KI, RbF,
RbCl, RbBr, RbI, CsF, CsCl, CsBr, CsI, CaCl2, MgCl2, ZnCl2,
Li2CO3, Na2CO3, K2CO3, Na2SO4, K2SO4, Na2CrO4, NaOH, InI,
TlCl, TlI. |
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SALT1 |
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Miscellaneaous
Databases |
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ADAMIS |
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(CompuTherm)
- lead-free solder with Ag-Bi-Cu-In-Pb-Sb-Sn-Zn. |
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FTmisc |
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(FACT)
- a variety compounds and solutions (50 phases) including
S-Fe-Ni-Co-Cr system, S-Cu-Fe-Ni-Co-Pb-Zn-As system, Fe-rich
liquid with 25 solutes, Sn-rich liquid with 17 solutes, Pb-rich
liquid with 12 solutes, Zn-rich liquid, Cd-rich liquid, Te-rich
liquid, Sb-rich liquid, Se-rich liquid, Hg-Cd-Zn-Te system,
etc. |
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FSupsi |
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(FactSage)
- ultra-pure silicon (min. 90-95 wt.%) database includes the
following elements as impurities in liquid silicon: Al, Au,
B, C, Ca, Co, Cr, Cu, Fe, Ge, In, Mg, Mn, N, Ni, O, P, Pb,
Sb, Sn, Te, Ti, V, Zn as well as elements included in the
Si-rich solid solution - B-C-Ge-N-Sn-Ti-Zn. |
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GCE2 |
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(Thermo-Calc
& Theoretical Geochemistry Group) - geochemical/environmental
database of about 600 minerals which are stable at either
low or high temperatures and pressures with Ag, Al, Ar, As,
Au, B, Ba, Be, Br, C, Ca, Cd, Cl, Co, Cr, CsCu, F, Ce, Ga,
Gd, H, Hg, I, K, Li, Mg, Mn, Mo, N, Na, Ni, O, P, Pb, Rb,
S, Se, Si, Sn, Sr, Ti, U, V, W, Zn for use in geochemistry;
geophysics; hydro-metallurgy; aqueous and environmental chemistry. |
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MTSOLDERS |
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(NPL)
- solders and other low melting alloy systems containing Ag,
Al, Au, Bi, Cu, Ge, In, Pb, Sb, Si, Sn, Zn.
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MTSEMI |
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(NPL)
- semiconductor database for condensed phases and gaseous
species for the system Al, As, Ga, In, P, Sb. |
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NSLD |
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SEMC |
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(Thermo-Calc
& China University of Science and Technology, Beijing)
- semiconductor database containing Al, As, Ga, In, P, Sb,
(Pb-Sn-C-H). |
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TCES1 |
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(Thermo-Calc)
- sintering/incineration/combustion database containing Al,
As, Br, C, Ca, Cd, Cl, Cr, Cu, F, Fe, H, Hg, I, K, Mg, Mn,
N, Na, Ni, O, P, Pb, S, Sb, Si, Sn, Te, Ti, Zn used for environmental
controls in steel and alloy production and metallurgical engineering,
and environment-friendly treatments of industrial waste and
nuclear waste. |
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Nuclear
Databases |
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MOX |
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(Thermodata)
–for nuclear applications incorporating plutonium with
O-Pu-U-Zr-Fe-Ba-La-Sr-Ru + Ar-H. |
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NUMT |
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(Thermo-Calc
& AEA) - pure radionuclides database contains 596 condensed
and gas phase substances based on the elements Ba, Ce, Cs,
I, La, Mo, Pd, Pr, Pu, Rh, Ru, Sr, Te, U, Zr can be applied
to a wide range of nuclear related applications, which can
be modeled adequately, or to a first approximation, using
pure substances. |
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NUOX4 |
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(Thermo-Calc
& AEA) - nuclear oxide solutions with UO2+x, ZrO2, SiO2,
CaO, Al2O3, MgO, BaO, SrO, La2O3, CeO2, Ce2O3 where all the
component binary interactions have been assessed. Used primarily
for studying molten core-concrete interactions.
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NUCLEA |
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(Thermodata)
- for use in- and ex-vessel applications containing O, U,
Zr, Ag, In, B, C, Fe, Cr, Ni, Ba, La, Sr, Ru, Al, Ca, Mg,
Si and Ar, H. and including the 15 oxide system: UO2, ZrO2,
In2O3, B2O3, FeO, Fe2O3, Cr2O3, NiO, BaO, La2O3, OSr, Al2O3,
CaO, MgO, SiO2 and covers the entire field from metal to oxide
domains. |
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Aqueous
Databases |
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AQDATA |
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(NPL)
– at room temperature and for dilute solutions of over
450 aqueous species, including ionic and neutral complexes:
elements, oxides, hydroxides, halides, sulphates, sulphites,
nitrates, nitrites, phosphates and many more. |
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AQS2 |
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HOTAQ |
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FThelg |
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MTAQ |
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MTCHVAL |
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(MTDATA)
- implementation of the ChemVal Aqueous Database which was
developed during a European Union project. The database contains
data valid only at room temperature and for dilute solutions
of 1356 aqueous species for nuclear environmental modeling. |
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MTSPCRT |
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PUBLIC |
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(Oli
Systems) – for 79 inorganic elements (including actinides,
heavy and precious metals) and their associated aqueous species
and is applicable in the following ranges: temperature, -50
to 300 °C; pressure, 0 to 1500 bar; ionic strength, 0
to 30 molal. It also contains data for the non-ideal gas phase
and for many pure solid precipitates. Oli Systems also has
other databases: CORROSION for corrosion
studiers; GEOCHEM for minerals; LOWTEMP
for low temp data of minerals at less than 0 °C.
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TCAQ2 |
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