THE FACT FTsalt SALT DATABASES

With FactSage 5.3 & 5.4 there have been many changes, not only in the content of the databases, but in the way they are organized and used. Be sure to read the general documentation "How to use the databases with FactSage 5.4" on the previous menu.

The FTsalt solution database (FTsalt53Soln.sda) contains salt solutions evaluated/optimized by the FACT group.  The FTsalt compound database (FTsalt53Base.cdb) contains all stoichiometric solid and liquid salts evaluated/optimized by the FACT group to be thermodynamically consistent with the FTsalt solution database. 

The salt databases have been under development for over 25 years.  During the period 2000-2003, major additions and modifications were made as part of the FACT Database Consortium Project with funding from the Natural Sciences and Engineering Research Council of Canada and 15 industries (Noranda, INCO, Teck Cominco, Rio Tinto, Alcoa, Shell, Corning, Dupont, Pechiney, St. Gobain Recherche, Schott Glas, Sintef, Norsk Hydro, Mintek, IIS Materials.) The updated databases are being released now (2004) for the first time, so the present FTsalt databases are much expanded beyond what was available in the former FS50 FACT databases.

Note that data for the system AlF₃-NaF-CaF₂-LiF-MgF₂-Al₂O₃ are now found in the new FThall databases.

Systems and Components

The FTsalt databases contain data for pure salts and salt solutions of 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 for dilute solutions of O^2- and OH^- in the molten salt  phase.)  Not all binary and ternary sub-systems have been evaluated and optimized, nor are all composition ranges covered. Sub-systems which have not been evaluated and optimized have been assumed ideal or have been approximated. The sub-systems and composition ranges which have been evaluated and optimized are described in the following. The most accurate calculations will be obtained in or near these sub-systems and composition ranges.

Note that when the properties of a multicomponent salt solution are approximated by means of a model from the optimized model parameters for its sub-systems, the approximation will be more accurate in the case of a common-cation or common-anion system than in the case of a reciprocal solution.  (A reciprocal solution is one containing 2 or more cations and 2 or more anions.)  For example, an estimation of the properties of a molten ternary common-anion chloride system ACl-BCl-CCl (abbreviated A,B,C//Cl) from optimized model parameters for its binary sub-systems (ACl-BCl, ACl-CCl and BCl-CCl) will in general be more precise than an estimation of the properties of a molten ternary reciprocal salt solution ACl-BCl-AF-BF (abbreviated A,B//F,Cl) from the optimized model parameters of its binary sub-systems.

System Li,Na,K,Mg,Ca//Cl,F

Evaluated and optimized at all compositions including all ternary reciprocal systems

[3002, 3008, 3009, 3010].

System Li,Na,K,Mg,Ca,Mn,Fe(II),Fe(III),Co,Ni,Al//Cl

Molten chloride solution newly evaluated and optimized at all compositions [3002, 3008, 3013, 3014, 3015, 3016].

System Li,Na,K,Rb,Cs,Mg,Ca,Sr,Ba//Cl

Molten chloride system evaluated and optimized at all compositions [3002, 3007, 3008, 3011].

System Li,Na,K,Rb,Cs//F,Cl,Br,I,NO₃,OH

All binary systems (AX-AY and AX-BX) have been evaluated and optimized, with the exception of: LiI-LiNO₃, RbF-RbNO₃, RbF-RbOH, RbCl-RbNO₃, RbBr-RbOH, RbI-RbNO₃, RbI-RbOH, CsF-CsOH, CsCl-CsOH, CsBr-CsOH, CsI-CsOH and CsI-CsNO₃ for which ideal liquid solutions are assumed.

All ternary common-ion systems (AX-BX-CX and AX-AY-AZ) of the Li,Na,K,Rb,Cs//F,Cl,Br,I sub-system have been evaluated and optimized.

Reciprocal ternary systems (those containing two cations and two anions) have been optimized only for fluorides and chlorides of Li, Na and K. Other reciprocal ternary interactions are estimated.  Hence, calculations for most multicomponent common-ion systems should be good, but calculations for multicomponent reciprocal systems (containing 2 or more cations and 2 or more anions) will not be as good if any of Rb, Cs, Br, I, NO₃ or OH are present [3002, 3004, 3006, 3017].

System Li,Na,K//F,Cl,NO₃,OH,SO₄,CO₃

All binary systems (AX-AY and AX-BX) but no ternary common-ion systems (AX-BX-CX and AX-AY-AZ) have been evaluated and optimized except LiF-NaF-KF and LiCl-NaCl-KCl.

Reciprocal ternary systems (those containing two cations and two anions) have been optimized only for fluorides and chlorides of Li, Na and K. Other reciprocal ternary interactions are estimated. Hence, calculations for multicomponent common-ion systems should be good, but calculations for multicomponent reciprocal systems (containing 2 or more cations and 2 or more anions) will not be as good if any of NO₃, OH, SO₄ or CO₃ are present [3002, 3003, 3004, 3005].

System Li,Na,K,Rb,Cs,La,Ce//Cl

Molten chloride solution.  Limited available data (mainly for binary systems) have been evaluated and optimized [3002, 3008, 3018].

System Na,K,Ca,Pb//Cl

Molten chloride solution optimized and evaluated (mainly for binary systems when PbCl₂ is involved) [3002, 3008, 3019].

System Li,Mg,Ca,La,Ce,Nd//F

Limited available data (mainly for binary systems) have been evaluated and optimized.

System Li,Mg,Ca,La,Ce,Nd//Cl

Limited available data (mainly for binary systems) have been evaluated and optimized.

ReCl₃-ReF₃ binary systems

(Re = La,Ce,Nd).  Approximately optimized at all compositions.

Dissolution of O^2- and OH^- in dilute solution in molten halides

has been modeled and optimized for composition regions where data are available.  For details, see the detailed descriptions of FTsalt-SALTA, FTsalt-SALTB and FTsalt-SALTD under “Description of solutions” in this menu.

Systems K,Ca//CO₃,SO₄  and Ca,Mg,Na//SO₄

Approximately optimized at all compositions.

Phases

For complete descriptions of all solution phases, click on “Description of solutions” in this menu.

The Molten Salt Solution

The molten salt phase contains all the components in the FTsalt databases.  The modified quasichemical model is used  [1010, 1015, 1016, 1019, 1020, 1021, 1022], generally in the quadruplet approximation [1022] which takes account of short-range-ordering among first-nearest-neighbour cation-anion pairs and second-nearest-neighbour cation-cation and anion-anion pairs.  When AlCl₃ is a component, a distinction among 4-coordinated Al[3+] (Al tetra), 5-coordinated Al[3+] (Al penta) and dimeric Al₂[6+] is made in the model. The 5-coordinated Al[3+] species (Al penta) was introduced only in order to be consistent with the model used for AlF₃-based (cryolitic) systems in the FThall database. See detailed descriptions of FTsalt-SALT, FTsalt-SAL2, FTsalt-LCSO and FTsalt-LSUL by clicking on “Description of solutions” [3002, 3003, 3004, 3005, 3006, 3007, 3008, 3009, 3010, 3011, 3013, 3014, 3015, 3016, 3017, 3018, 3019].

                                      Solid Solutions

In general, for solid solution phases, a sublattice model is used, based on the Compound Energy Formalism [1026].  Estimation of multicomponent properties from binary model parameters is generally performed using a generalized Kohler-Toop technique [1016, 1019].

A₂MX₄ Solid Solution

Solid solution with A = Li,Na,K,Rb,Cs on one cationic sublattice, M = Mg,Ca,Mn,Fe(II),Co,Ni,Sr,Ba on the second cationic sublattice, and X = F,Cl on the anionic sublattice.  The following combinations of components have been optimized over their entire composition ranges:

(Li,Na,K)₂[Mg,Ca,Mn,Fe(II),Co,Ni]Cl₄

(Li,Na,K,Rb,Cs)₂[Mg,Ca,Sr,Ba]Cl₄

(Li,Na,K)₂[Mg,Ca]{F,Cl}₄

See detailed description of FTsalt-AMX4 by clicking on “Description of solutions” [3007, 3008, 3009, 3010, 3011, 3014].

Perovskite structure solid solution AMX₃

Solid solution with A = Li,Na,K,Rb,Cs on one cationic sublattice,

M = Mg,Ca,Mn,Fe(II),Co,Ni,Sr,Ba on the second cationic sublattice, and X = F,Cl on the anionic sublattice.  The following combinations of components have been optimized over their entire composition ranges:

(Li,Na,K)[Mg,Ca,Mn,Fe(II),Co,Ni]Cl₃

(Li,Na,K,Rb,Cs)[Mg,Ca,Sr,Ba]Cl₃

(Li,Na,K)[Mg,Ca]{F,Cl}₃

See detailed description of FTsalt-PRVK by clicking on “Description of solutions” [3007, 3008, 3009, 3010, 3011, 3014].

Other solid solutions

 66 additional evaluated and optimized solid solutions are available in the FTsalt solution database.  These are summarized under “List of compounds and solutions” and detailed descriptions are provided under “Description of solutions.”

                               Stoichiometric Solid Salts

Evaluated and optimized properties for over 190 stoichiometric solid salts are found in the FTsalt compound database.  For a list, see “List of compounds and solutions.”