Thermodynamic database

Components (14)

A total of 14 components are included in the database as listed here: 

Major alloying chlorides: AlCl3, BaCl2, CaCl2, CsCl, FeCl2, FeCl3, KCl, LiCl, MgCl2, NaCl, PuCl3, RbCl, UCl3, and ZnCl2 

Suggested Composition Range

The suggested composition range for metal elements is listed in Table 1.1.

Table 1.1: Suggested composition range

Components

Composition Range (wt.%)

KCl,NaCl,MgCl2,CaCl2,AlCl3 LiCl,RbCl,ZnCl2

0-100

BaCl2,CsCl,FeCl2,FeCl3

0-50

PuCl3,UCl3

0-25

Phases

There are 55 phases available in the current molten salt database. Table 1.2 lists all the phases for molten salt systems with lattice size and components in detail.

Table 1.2: Phase Information

Name

Lattice Size

Constituent

AlCl3

(1)

(AlCl3)

BaCl2_Alpha

(1)

(BaCl2)

BaCl2_Beta

(1)

(BaCl2)

CaAlCl5

(1)(1)

(CaCl2)(AlCl3)

CaBaCl4

(1)(1)

(CaCl2)(BaCl2)

CaCl2

(1)

(CaCl2,MgCl2,UCl3)

CaCl2_LT

(1)

(CaCl2)

CaFeCl5

(1)(1)

(CaCl2)(FeCl3)

Cs2FeCl4

(2)(1)

(CsCl)(FeCl2)

CsCl

(1)

(CsCl)

FCC

(1)

(CsCl,FeCl2,FeCl3,LiCl,NaCl,KCl,MgCl2,CaCl2,RbCl)

FeAl2Cl8

(1)(2)

(FeCl2)(AlCl3)

FeCl3

(1)

(FeCl3)

Gas

(1)

(AlCl3,Al2Cl6,BaCl2,CaCl2,FeCl2,FeCl3,Fe2Cl6,KCl,

LiCl,MgCl2,NaCl,ZnCl2,Zn2Cl4,NaAlCl4,KAlCl4,

Na2Al2Cl8,K2Al2Cl8)

K2BaCl4

(2)(1)

(KCl)(BaCl2)

K2FeCl4

(2)(1)

(KCl)(FeCl2)

K2MgCl4

(2)(1)

(KCl,LiCl,NaCl,RbCl)(MgCl2)

K3Mg2Cl7

(3)(2)

(KCl)(MgCl2)

K5Zn4Cl13

(5)(4)

(KCl)(ZnCl2)

KAlCl4

(1)(1)

(KCl)(AlCl3)

KCaCl3_HT

(1)(1)

(KCl)(CaCl2)

KFeCl3

(1)(1)

(KCl)(FeCl2)

KFeCl4_L

(1)(1)

(KCl)(FeCl3)

KZn2Cl5

(1)(2)

(KCl)(ZnCl2)

Li2FeCl4

(2)(1)

(LiCl)(FeCl2)

Li2FeCl4_H

(2)(1)

(LiCl)(FeCl2)

Li6FeCl8

(6)(1)

(LiCl)(FeCl2)

LiAlCl4

(1)(1)

(LiCl)(AlCl3)

LiCs2Cl3

(1)(2)

(LiCl)(CsCl)

LiKMgCl4

(1)(1)(1)

(LiCl)(KCl)(MgCl2)

LiRbCl2

(1)(1)

(LiCl)(RbCl)

Liquid

(1)

(AlCl3,Al2Cl6,BaCl2,CsCl,FeCl2,FeCl3,LiCl,NaCl,

KCl,MgCl2,CaCl2,RbCl,UCl3,PuCl3,ZnCl2,CaAl2Cl8,

MgAl2Cl8,Cs2FeCl4,FeAl2Cl8,CaFe2Cl8,KFeCl4,

LiFeCl4,MgFe2Cl8,NaFeCl4,KAlCl4,K2MgCl4,

KMgCl3,K2ZnCl4,LiAlCl4,NaAlCl4,NaMgCl3,

Na2MgCl4,Na2ZnCl4)

M2BaCl4

(2)(1)

(CsCl,RbCl)(BaCl2)

M2ZnCl4

(2)(1)

(KCl,NaCl)(ZnCl2)

MCl2

(1)

(FeCl2,LiCl,MgCl2,FeCl3)

MCl3

(1)

(UCl3,PuCl3,CaCl2)

MFeCl4

(1)(1)

(KCl,LiCl)(FeCl3)

MgAl2Cl8

(1)(2)

(MgCl2)(AlCl3)

MgBa2Cl6

(1)(2)

(MgCl2)(BaCl2)

MgFe2Cl8

(1)(2)

(MgCl2)(FeCl3)

Na2MgCl4

(2)(1)

(NaCl)(FeCl2,MgCl2)

NaAlCl4

(1)(1)

(NaCl)(AlCl3)

NaFeCl4

(1)(1)

(NaCl)(FeCl3)

Perovskite_c

(1)(1)

(CsCl,KCl,RbCl)(BaCl2,CaCl2)

Perovskite_h

(1)(1)

(CsCl,RbCl)(FeCl2,MgCl2)

Perovskite_o

(1)(1)

(KCl,LiCl,NaCl)(CaCl2,MgCl2)

Rb2PuCl5

(2)(1)

(RbCl)(PuCl3)

Rb2UCl5

(2)(1)

(RbCl)(UCl3)

Rb3PuCl6_alpha

(3)(1)

(RbCl)(PuCl3)

Rb3PuCl6_beta

(3)(1)

(RbCl)(PuCl3)

Rb3UCl6

(3)(1)

(RbCl)(UCl3)

RbPu2Cl7_alpha

(1)(2)

(RbCl)(PuCl3)

RbPu2Cl7_beta

(1)(2)

(RbCl)(PuCl3)

RbUCl4

(1)(1)

(RbCl)(UCl3)

ZnCl2

(1)

(ZnCl2)

Sub-System Information

Complete thermodynamic descriptions are developed for the assessed 57 binary systems and 4 ternary systems as listed in Table 1.3 and Table 1.4. 

Table 1.3: Current Status of Binary Systems

 

BaCl2

CaCl2

CsCl

FeCl2

FeCl3

LiCl

KCl

MgCl2

NaCl

PuCl3

RbCl

UCl3

ZnCl2

AlCl3

 

 

 

 

 

 

 

 

 

 

 

 

 

BaCl2

 

 

 

 

 

 

 

 

 

 

 

 

 

CaCl2

 

 

 

 

 

 

 

 

 

 

 

 

 

CsCl

 

 

 

 

 

 

 

 

 

 

 

 

 

FeCl2

 

 

 

 

 

 

 

 

 

 

 

 

 

FeCl3

 

 

 

 

 

 

 

 

 

 

 

 

 

LiCl

 

 

 

 

 

 

 

 

 

 

 

 

 

KCl

 

 

 

 

 

 

 

 

 

 

 

 

 

MgCl2

 

 

 

 

 

 

 

 

 

 

 

 

 

NaCl

 

 

 

 

 

 

 

 

 

 

 

 

 

PuCl3

 

 

 

 

 

 

 

 

 

 

 

 

 

RbCl

 

 

 

 

 

 

 

 

 

 

 

 

 

UCl3

 

 

 

 

 

 

 

 

 

 

 

 

 


Table 1.4: Current Status of Ternary Systems

BaCl2-CaCl2-KCl

BaCl2-CaCl2-NaCl

BaCl2-MgCl2-NaCl 

KCl-NaCl-ZnCl2

Database Validation

Figure 1.1 shows the calculated NaCl-AlCl3 binary system, which is in accord with the experimental data. Figure 1.2 and Figure 1.3 show the calculated liquidus lines through different isopleths and liquidus projection for KCl-NaCl-ZnCl2 ternary system.

Figure 1.3: Calculated NaCl-AlCl3 binary system compared with the experimental data [1934Was, 1940Shv, 1955Mid, 1978Lin, 1978Sat, 1978Vlo, 1981Bjo, 1981Dew]. 

Figure 1.4: Calculated Liquidus lines through ternary isopleths compared with the experimental data [1941Nik]. 

Figure 1.5: Calculated Liquidus projection of KCl-NaCl-ZnCl2 ternary system. 

References

[1934Was]        L. Wasilewski, A. Kaczorowski, M. Dynkin, Przem. Chem. 18 (1934) 608–617.

[1940Shv]        Y.I. Shvartsman, Zh. Fiz. Khim. 14 (1940) 253–256.

[1941Nik]        I.N. Nikonova, S.P. Pavlenko, A.G. Bergman, Izv. Akad. Nauk SSSR Ser. Khim. (1941) 391–400.

[1955Mid]        R. Midorikawa, J. Electrochem. Soc. Jpn. (Denki Kagaku) 23 (1955) 72–76.

[1978Sat]        Y. Sato, T.Ejima,NipponKinzokuGakkaishi 42 (9) (1978) 905–912.

[1981Bjo]        A. Bjorgum, A. Sterten, V.B. Sorensen, J. Thonstad, R. Tunold, Electrochim. Acta 26 (1981) 487–490.

[1978Lin]        H. Linga, K. Motzfeldt, H.A. Øye, Ber. Bunsenges. Phys. Chem. 82 (1978) 568–576.

[1978Vio]        J.T. Viola, L.A. King, A.A. Fannin Jr., D.W. Seegmiller, J. Chem. Eng. Data 23 (2) (1978) 122–125.

[1981Dew]        E.W. Dewing, Metall. Trans. B 12 (1981) 705–719.