A Functions folder is now created in the FactSage folder (typically C:\FactSage\Functions). All Fact-Function-Builder files created by a user are automatically stored in this one Functions folder and have the file name Func*.dat where * is the name of the function group.

For example the functions Fe-N_Sievert and SiO2-MnO_S_capacity created in the slide show are saved as FuncFe-N_Sievert.dat and FuncSiO2-MnO_S_capacity.dat In addition, all such Func*.dat files are grouped into one FactFunc.dat file that is used by the program.

There are two useful advantages of the Functions folder

• For a particular FactSage installation (e.g. c:\FactSage) all the Func*.dat files are stored in the one location (e.g. c:\FactSage\Functions). This means that saved Equilib calculations (stored Equi*.dat files) that are possibly stored in various folders can access and share the same functions.

• If you wish to copy a Fact-Function file to a FactSage installation that is in a different folder or in another computer you simply copy the one Func*.dat from the Functions folder. The program will take care of integrating the new function with the other groups.

Manipulation of stored functions In the Equilib Results Window you click on to access the Function-Builder Menu. The dropdown menu offers three new and modified options: Rename function group ... - this is new. Delete function group ... - this is new. Summary of function groups ... - this has been modified so that all Equi*.dat files associated with a particular function group are listed even when the Equi*.dat files are stored in various folders. The Fact-Function-Builder Slide Show has been updated.

When you first run Phase Diagram then a summary of 'Current Databases Selected' and 'Current Data Search Options' is posted and you are asked if you want to 'Load last system ?'.

If you reply 'Yes' then the last Phase Diagram system is loaded as in previous versions.

If you reply 'No' you now have the the option to keep the current 'Databases Selected' and 'Data Search Options', or, clear the 'Databases Selected', apply default settings to 'Data Search Options' and open the 'Data Search Window'."

Compound Species Selection - see Slide Show 'Phase Diagram - Section 3.2.1' There is a new default exclusion of species from compound species selection When two or more databases are connected, the same species may appear in more than one database. In such cases, a species should generally only be selected from one database. Otherwise conflicts will probably occur. In order to assist users in deciding which species to exclude, the FactSage developers have assigned priorities. When you initially click on "pure solids", "pure liquids", or "gas" you may now see that several species marked with an "X" have not been selected. That is, they have been excluded by default because of probable conflicts between databases. The FactSage developers suggest that these species not be selected for this particular calculation. If you wish to select species marked with an "X" you must first click on 'permit selection of "X" species'. This will then override the default setting and permit you to select species as in FactSage 6.3. This will also activate the 'suppress duplicates' button and enable you to define a database priority list as in FactSage 6.3. IMPORTANT : For many calculations, it may frequently be advisable or necessary to de-select other species in addition to those marked with an "X." - refreshing compound default selection - This message will appear whenever you change the selected databases, or change the 'Data Search Options', or change the components; that is any action that requires the databases to be re-scanned. The purposr of the message is to simply advise you that the compound species selectiom may have changed. The message will not appear when you load a new system or when you load a stored file.

In the Menu Window the small pictographs of the Gibbs ternary triangle and the reciprocal system square now include the chemical formulae of the system components. The X vs Y binary pictograph remains unchanged.

Paraequilibrium diagrams - see Slide Show 'Phase Diagram - Section 15' Paraequilibrium refers to the concept that diffusion kinetics of interstitial solutes is much faster than that of substitutional solutes. For example in the Fe-Cr-C system carbon diffuses between solid phases much more rapidly than Fe and Cr. That is, the diffusion of Fe and Cr between solid phases can be ignored. A new paraequilibrum checkbox that performs paraequilibrium diagrams is now offered in the Phase Diagram Menu Window . In addition an Edit button opens an input box where the diffusing solutes (typically elemental carbon) are defined.

For example, the first figure below is the T(C) versus Wt.% C phase diagram of the Fe-Cr-C system at 2.8 Wt.% Cr calculated under normal equilibrium conditions (orthoequilibrium). Data are taken from the SGTE 2011 databases.

The second figure is the paraequilibrium diagram for the same system when C is the only diffusing component.

For a given system the paraequilibrium diagram tends to be simpler in appearance than the orthoequilibrium diagram. For example the first figure is a ternary phase diagram. With the constraint of paraequilibrium and carbon diffusing the second figure is a binary phase diagram. If no species are permitted to diffuse the system would be reduced even further into a unary phase diagram (not shown here).

It is also possible to calculate phase diagrams in which the phase fields show the single phase with the minimum Gibbs energy at any given point on the diagram. Such calculations may be of practical interest in physical vapour deposition where deposition from the vapour phase is so rapid that phase separation cannot occur, resulting in a single-phase solid deposit.

Reciprocal diagrams CaCl2-NaF-CaF2-NaCl is a reciprocal salt system because the chemistry can be defined by the following exchange reaction: CaCl2+ 2NaF = CaF2+ 2NaCl The components are Na, Ca, F, and Cl. The Y-axis is : F /(F + Cl): 0 to 1 The X-axis is : 2Ca /(F + Cl): 0 to 1 The constant is : (2Ca + Na) /(F + Cl) = 1 This forces electroneutrality since moles: 2n(Ca[++]) + n(Na[+]) = n(F[-]) + n(Cl[-]) The x-axis should be 2Ca /(2Ca + Na) but (2Ca + Na) = (F + Cl) The diagram is not the CaCl2-NaF-CaF2-NaCl system but rather CaCl2-(NaF)2-CaF2-(NaCl)2 Entry of these variables using the Variables Window is documented in the slide show. However the entries are cumbersome and not so obvious. In addition the resulting diagram is missing information about the corners: CaCl2-(NaF)2-CaF2-(NaCl)2.

New reciprocal diagram option In FactSage 6.4 there is a new option for calculating reciprocal diagrams. In the Components Window when you check the 'reciprocal diagram' checkbox you are offered a new menu where you simply enter the 2 cationic and 2 anionic components and associated charges. This automatically activates the correct 'reciprocal settings' in the Variables Window. It is necessary to define the temperature (or select 'projection') and the pressure (typically '1'). No further editing of the axes is required. The resulting calculated diagram is a true CaCl2-(NaF)2-CaF2-(NaCl)2 reciprocal system with a 'square frame' and the corners labelled accordingly.

Reciprocal diagrams are not limited to molten salts Here is the (CaO)3-Al2O3-Ca3N2-(AlN)2 reciprocal diagram with data taken from the FTOxCN database.

New first melting projection and solidus projections - see Slide Show 'Phase Diagram - Sections 13.5 - 13.10' The slide show includes new examples of catatectics or retrograde solubility, solidus projections and first melting temperature projections To display the polythermal projections in Phase Diagram click on 'File > Directories > Polythermal Projections ... '. In the Directory Phase Diagram Window make sure that 'Tools > Show Preview Diagram' is checked.

In a Phase Diagram, two thermodynamic properties are chosen as X- and Y-axes, while other properties are held constant. The properties that may be selected as axes or constants are:

T (or 1/TK) - temperature; P - total pressure; V - volume; Comp - Composition (mole fractions, molar ratios, weight fractions, weight ratios); Potl - Chemical potentials (RT ln(ai), RT ln(Pi), log(ai), log(Pi) where ai & Pi = activity or partial pressure of component i); Delta H - Enthalpy relative to a standard state temperature; E, pH - Potential (volts) and pH axes of an aqueous Pourbaix-type diagram.

Not all combinations are permitted. For example, T (Y-axis) vs Comp (X-axis) is permitted, but not Comp (Y-axis) vs T (X-axis). The following table summarizes the various combinations of variables that may be selected in Phase Diagram as X- and Y-axes and as constants.

Approximately 50 example diagrams with various X- and Y-axes are stored in Phase Diagram. To load and calculate the example diagrams, run Phase Diagram and click on 'File > Directories > Phase diagrams with various......'. This list of examples is by no means exhaustive.

• ELEM is the database of elements using data from FactPS (see next). When using the FactPS or SGPS compound database there is no need to select the ELEM database ('Data Search') in your calculations.

• FactPS is the compound database for use with other FACT databases (FToxid, FTsalt, etc.).

• The FactPS database has been updated. The total number of compounds remains 4776 but the total number of phases has been increased from 6692 to 6777. Data for the following 293 compounds have been updated :

  Ag2CrO4	Ag2O	(Ag2O)(WO3)	Ag2S	Ag2Se
  Ag2SO4	Ag3AsO4	AgBr	AgBrO3	AgCl
  AgCN	AgF	AgI	AgNO3	AgP2
  AgP3	Al(OH)3	Al2O3(H2O)	Al2O3(H2O)3	Al2S3
  Al2Se2	Al2Te3	AlCl3(H2O)6	AlH3	As2O5
  As2S3	AsBr3	AsF3	AsH3	AsI3
  AsS	Au(OH)3	Au2O3	Au2P3	AuBr
  AuCd	AuCl	AuCl3	AuF3	AuI
  AuSe	Ba(NO3)2	Ba3N2	BaC2	BaCO3
  BaCrO4	BaH	BaH2	BaMoO4	(BaO)(HfO2)
  (BaO)(SiO2)	(BaO)(SiO2)2	(BaO)(TiO2)	(BaO)(WO3)	(BaO)(ZrO2)
  (BaO)2(SiO2)	(BaO)2(SiO2)3	(BaO)2(TiO2)	BaO2	BaSO4
  BaTe	BiAsO4	BiBr3	BiCl3	BiF3
  BiI	BiI3	BP	C10H22	C2F3H
  C2H2Cl2	C2H4O	C2H5	C2H5Cl	C3H4
  C3H6O	C3H8	C4H10	C4H6	C4H8
  C5H10	C5H12	C5H8	C6H10	C6H12
  C6H14	C6H6	C6H6O	C7H14	C7H16
  C7H8	C8H10	C8H14	C8H16	C8H18
  C9H16	C9H20	Ca(NO3)2	Ca2P2O7	Ca3(PO4)2
  CaC2	CaH	CaH2	CaHPO4(H2O)2	(CaO)(HfO2)
  (CaO)(UO3)	(CaO)(V2O5)	(CaO)(WO3)	(CaO)10(SiO2)12(H2O)11	(CaO)12(SiO2)6(H2O)7
  (CaO)3(Al2O3)(H2O)6	(CaO)3(SiO2)2(H2O)3	(CaO)3(WO3)	(CaO)4(SiO2)6(H2O)5	(CaO)5(SiO2)6(H2O)3
  (CaO)6(SiO2)6(H2O)	(CaO)8(SiO2)6(H2O)3	CaO2	CaSe	CaSO3
  CaSO4(H2O)2	(CaSO4)2(H2O)	CaTe	CCl4	Cd3(AsO4)2
  Cd3As2	CdBr2	CdCl2	CdF2	CdI2
  CdO	CdS	CdSb	CdSO4	Ce2(SO4)3
  CeC2	CeCl3	CeCrO3	CeH2	CeI3
  CeN	CH2CHCl	CH2CO	CH3Br	CH3COOH
  CH3I	CH3OH	CHBr3	CHClCCl2	CHI3
  Co(OH)2	Co2P	Co3(AsO4)2	CoBr2	CoCO3
  (CoO)(Cr2O3)	(CoO)(Fe2O3)	(CoO)(TiO2)	(CoO)(WO3)	(CoO)2(TiO2)
  CoP	CoP3	Cr(CO)6	Cr2(SO4)3	CrBr2
  CrF4	CrI2	Cs2O	Cs2O3	CsO2
  Cu2Sb	Cu2Se	Cu2SO4	Cu2Te	Cu3(AsO4)2
  Cu3P	CuBr	CuBr2	CuFeO2	CuI
  (CuO)(Fe2O3)	(CuO)(SeO2)	CuP2	CuSO4(H2O)	CuSO4(H2O)5
  CuTe	ErCl3	ErCl3(H2O)6	EuCl3(H2O)6	EuS
  (FeO)(MoO3)	(FeO)(WO3)	FeOCl	Ga2O3	Ga2S3
  Ga2Se3	Ga2Te3	GaCl	GaF3	GaO
  GaSb	GaTe	GdI3	GdOCl	GeCl
  GeCl4	GeF4	GeI4	GeO	GeP
  GeS	GeTe	H2Se	HCOOH	HfC
  HfCl2	HfCl3	HfCl4	HfF4	HfN
  HfO2	HgSe	HgSO4	HoCl3	HoCl3(H2O)6
  HoF3	InCl	InCl2	InCl3	InI3
  IrO2	K3Bi	LaBr3	LaI3	Mg2Ge
  (MgO)(Fe2O3)	MnAs	MnBi	(MnO)(Fe2O3)	(Na2O)2(V2O5)
  NdCl3	NdI3	Ni2Ge	NiO	(NiO)(Fe2O3)
  NpF6	P4S6	PbSO4	PrCl3	PrI3
  PuO	Rb2CO3	Re2O7	Sb2O3	Sb2S3
  SbF3	Sc2O3	ScF3	SiO2	SmC2
  (SrO)(HfO2)	(SrO)2(TiO2)	SrSO4	TaBr5	TaCl3
  TaFe2	TbCl3	Tc2O7	ThAl3	ThBr4
  ThI4	TiAl	TiAl3	TiO2	Tl2O
  TlCl	TlF	TlSe	TmCl3	U4O9
  UAl2	UAl3	UBr4	UFe2	UI4
  UO2	VCl2	VI2	YbCl3	ZnF2
  ZnI2	ZnS

• FTdemo is the name for the old FACT slide show database developed around 2001. Although FTdemo is part of FACT Package of Databases, it is for demonstration calculations only. It should be used only for teaching - for example with the slide shows.

• For calculations where the results are important, you must NOT use the FTdemo database. Use the FactPS compound database and the FToxid, FTsalt, etc. databases. For detailed information on the FactPS, FToxid, FTsalt, etc. databases go to the FactSage Main Menu and click on 'Documentation'.

• minor modifications to the documentation (MAP vs DAP)

• automatic exclusion of N₂(g) and several other N-containing gaseous species (needed for calculations involving NH₄NO₃)

• The database has been updated :

• I-Thermodynamic properties:

  * The carbides (C^4- anion) and carbonates (CO₃^2- anion) have been added to the thermodynamic model for the NaF-AlF₃-CaF₂-Al₂O₃ base system. That is, a thermodynamic model is now available for the Na⁺, Al_V³⁺, Al_IV³⁺, Al₂⁶⁺, Ca²⁺ // F^-, O^2-, C^4-, CO₃^2-, Va^- system {where Al_V³⁺ is the 5-coordinated Al³⁺, AlI_V³⁺ is the 4-coordinated Al³⁺, Al₂⁶⁺ represents the dimerized (F-bridged) Al³⁺, and Va^- is an anionic vacancy for metal dissolution}. The carbides and carbonates were added in order to model the solubility of Al₄C₃ in presence of dissolved metal (at Al₄C₃(s) and Al₄O₄C(s) saturation) and the solubility of CO₂(g), respectively, in the NaF-AlF₃-CaF₂-Al₂O₃ base electrolyte. At the anode, CO₂(g) is evolved and dissolves partially in the bath in the form of carbonates. The following reactions must be taken into account :
  
  As the activity of Al₂O₃ is increased in a NaF-AlF₃-CaF₂ liquid solution, the activity of Na₂O will also increase according to reaction (1). In the presence of CO₂ in the gas at the anode, the activity of Na₂CO₃ will be defined by reaction (2) at equilibrium.

  * The following stoichiometric compounds were added to the FThall Compound database : Na₂Ca₃Al₂F₁₄(s), Na₄Ca₄Al₇F₃₃(s), Ca₁₂Al₁₄F₂O₃₂(s), Na₂Mg₂Al₃F₁₅(s), Na₂CO₃(s1, s2, s3, l), CaCO₃(s1, s2, l), and Na₂Ca(CO₃)₂(s1, s2).

• II-Volumetric properties (density):

  * Bath: The density of the NaF-AlF₃-CaF₂-Al₂O₃-LiF-MgF2 electrolyte as a function of temperature and composition has been modeled. In the Menu Window of Equilib, select the FTHall-BathA liquid solution and check the box "include molar volumes". In the Results Window, the density value (in gram/cm3) calculated from the model is displayed (in parentheses) at the 2nd line of the block corresponding to the liquid phase. A system density (in gram/cm3) that takes into account the available density data for all phases at equilibrium (liquid + one or more solid phases) is displayed below the integral property table.

  * Liquid metal: Volumetric properties (density) as a function of temperature were entered for the following pure liquids in the "Liqu" liquid metal solution of the FThall database : Al, Ca, Li, Mg and Na. The volumetric properties (density) as a function of temperature and composition were entered for the Al-Mg binary liquid in the "Liqu" liquid metal solution of the FThall database. In the Menu Window of Equilib, select the FThall-Liqu liquid solution and check the box "include molar volumes".

• III-Viscosity:

  * Bath: The viscosity of the NaF-AlF₃-CaF₂-Al₂O₃-LiF-MgF₂ electrolyte as a function of temperature and composition has been modeled. In the Menu Window of Equilib, select the FThall-BathA liquid solution and check the box "include molar volumes". (The viscosity model uses both the molar volume calculated from the density model and the quadruplet mole fractions calculated from the thermodynamic model, in addition to the viscosity model parameters.) In the Results Window, the viscosity value (in Pa.s) calculated from the model is displayed at the end of the block corresponding to the liquid phase.

  * Liquid metal: The viscosity of the Al-Mg binary liquid as a function of temperature and composition has been modeled. In the Menu Window of Equilib, select the FThall-Liqu liquid metal solution and check the box "include molar volumes".

• The database has been updated.

• Sulfur has been added as a component to the FTOxCN database which can now be used to perform equilibrium calculations in the Al-(Si-Ca-Mg-Fe)-C-O-N-S system at very high temperatures.

  The liquid "Slag" phase is treated as a single solution phase containing all 9 elements, valid at all temperatures and over all composition ranges of interest. This phase thus incorporates the high-temperature oxycarbide slag, sulfide-rich liquid and oxide slags that might appear at lower temperatures, oxynitride liquids, etc., all in one solution (with possible immiscibility gaps, of course).

• The database has been updated.

• Changes have been made in the FToxid database to simplify the selection of phases for calculations with the Equilib and Phase Diagram modules.

  In most cases now, all solutions and all stoichiometric solid phases from FToxid visible in the menu window can be selected. Selection of a stoichiometric compound that is simultaneously an end-member of a solution phase will not adversely affect the calculation. Normally, the FactPS database should be used in combination with FToxid to select gaseous species ONLY. Solid and liquid oxide compounds SHOULD NOT be selected from the FactPS database.

  I- or J-options are introduced by default only when they are normally needed. When there is only a small probability that an I-option or J-option is required, it is NOT introduced by default. (This is done in order to speed up the calculation.) However, in all solutions in which a miscibility gap could possibly occur, this fact is mentioned in the description of that solution. If in doubt, check.

  Even though all solutions and stoichiometric compounds from the FToxid database can now be selected in most cases, this may result in a lengthy calculation for a multicomponent system. To speed up the calculation, one can select only those solutions that are likely to form and make all other solutions metastable. If the calculated activity of a metastable solution is > 1, this solution should be selected (made stable) and the calculation repeated. The FToxid-SLAGG phase for C, N and CN dissolved in molten slag has been removed in FactSage 6.4. For calculations of the solubility of C and N in molten oxides, use the FTOxCN database.

• The database has been updated.

• I-Volumetric properties (density) :

  * (1) Volumetric properties (density) as a function of temperature were entered for the following pure liquids in the SALT liquid solution of the FTsalt database : FeCl₂, NiCl₂, Li₂O, Na₂O, K₂O, MgO, ThF4 and UF4.

  * (2) Volumetric properties (density) as a function of temperature were updated for the following pure liquids in the SALT liquid solution of the FTsalt database : ZnCl₂ and KF.

  * (3) The volumetric properties (density) as a function of temperature and composition were entered for the following multicomponent liquids in the SALT liquid solution of the FTsalt database :
  

  * NaCl-KCl-ZnCl₂
  * LiF-NaF-KF-MgF₂-CaF₂

  Note that a density model for the NaCl-KCl-MgCl₂-CaCl₂ liquid was already available previously. In the Menu Window of the Equilib module, select the liquid solution FTsalt-SALTA (for LiF-NaF-KF-MgF₂-CaF₂ or NaCl-KCl-MgCl₂-CaCl₂) or FTsalt-SALTI (for NaCl-KCl-ZnCl₂), and check the box "include molar volumes". In the Results Window, the density value (in gram/cm3) calculated from the model is displayed (in parentheses) at the 2nd line of the block corresponding to the liquid phase. A system density (in gram/cm3) that takes into account the available density data for all phases at equilibrium (liquid + one or more solid phases) is displayed below the integral property table.

• II-Thermodynamic properties : The thermodynamic model for the Li₂CO₃-Na₂CO₃-K₂CO₃ ternary system (including the Li₂CO₃-Na₂CO₃ and Li2CO₃-K2CO₃ binary subsystems) was updated.

The database has been updated. The changes are extensive and include the following:
• Improved phase selection
• Complete Al-Mg-RE systems (RE = all rare-earth elements except Pm) with solid solutions
• All new Al-Cu-Fe phases (Al₂₃CuFe₄, Al₇Cu(Mn,Fe)₂)
• Revised Al-Mg-Cu phases (S-Phase, ternary Q-Phase, T-phase)
• Revised Al-Mg-Cu-Si phases (Quaternary Q-phase)
• Metastable Al-Mg-Si phases pre-B", B", U, B' in Al-6000 series
• New Al3M L12, D022, D023 solutions (Al-Ti-Zr-V-Cr-(Mg-Cu-Li-Sc))
• Metastable Al-Li phases (AlLi-L10, Al2Li-MoPt2, Al3Li-L12 -D022 -D023, Al5Li)
• Corrected solubility of Zr in Al-FCC
• Added E-Phase as a solution Al₁₈Mg₃(Cr,Mn,Mo,Ti,Ta,V,W)₂
• hP38 solid solution (Mg,Al)₁₇{Ce,Sr,Ca,La,Eu}₂
• improved Al12Mg17 gamma solution (Li, Zn, RE)
• improved Fe-Cr-Ni-C-Co (FCC + BCC + LIQUID + L12, no Cr-carbides...)
• New Fe-Zr, Al-Bi, Al-Co, Al-Pb, Al-RE, Al-Sb, Al-Sn, B-Mg, B-Zr, Bi-Mg, C-Na, RE1-RE2, Cr-H, Ge-Mg, Ge-Pb, Mg-RE, Mg-Pb, Mg-Sb, Mg-Sn, Mg-Ti, Mg-Zr, Na-Zn, Si-Ti
• Demixing terms in LIQUID, FCC_A1, BCC_A2, HCP_A3 for Li-Na-K with Fe-Cr-Ni-Mo-Mn-W-V-Ti-C;
• Restructured Laves-C14, Laves-C15, Laves-C36 (simplified selection)
• volumetric properties of several phases added
• Better suited for Al-2000, -3000, -4000, -5000, -6000 and -7000 series + Al-casting alloys + Mg-alloys (AZ, AE, ZK, etc..)
• Details TBA:

• The database has been updated.

• In FactSage 6.4, the FSstel database has been modified to simplify the selection of species when the Equilib or Phase Diagram modules are being used. Phases that are not possibly relevant to the calculation at hand will not appear in the menu window. Furthermore, if one now simply selects all the solution phases from FSstel and all the pure solid phases from FSstel that appear in the menu window, a correct calculation will result in most cases, with the I- or J-option (for possible immiscibility) automatically selected if possibly required.

• The database has been updated.

• In FactSage 6.4, the SGTE(2011) database has been modified to simplify the selection of species when the Equilib or Phase Diagram modules are being used. Phases that are not possibly relevant to the calculation at hand will not appear in the menu window. Furthermore, if one now simply selects all the solution phases from SGTE(2011) and all the pure solid phases from SGTE(2011) that appear in the menu window, a correct calculation will result in most cases, with the I- or J-option (for possible immiscibility) automatically selected if possibly required.

• This is a new database from Thermodata.

• MEPHISTA - "Multiphase Equilibria in Fuels via Standard Thermodynamic Analysis" - is a self-consistent database designed for thermochemical equilibria calculation codes, specially developed for new generation nuclear fuels. 15 chemical elements are included in the database : Ba-C-Cs-Fe-La-Mo-O-Pu-Ru-Si-Sr-U-Zr + Ar-H This database covers the entire field from metal to oxide domains, and the temperature range up to 3500 K. 78 binary, 34 quasi-binary, 18 ternary, 2 quasi-ternary systems, 219 condensed stoichiometric compounds and 151 gaseous species are included in the database.

• Further details are presented in FactSage 6.4 - click on 'Documentation > TDmeph > detailed description ...''