FactSage 8.3 release

We are thrilled to announce the release of our latest FactSage update, version 8.3! Whether you’re a long-time user or just getting started, this update is designed to elevate your experience and open new doors of possibilities. Let us take a closer look at the exciting features and improvements this update brings, here are the highlights: 

• You can now run multiple instances of Equilib and Phase Diagram. 
• You can create a fully working ChemApp for Python script from Equilib. With the recent advances of AI tools, getting started with process modelling and materials informatics based on ChemApp for Python has never been easier! 
• You can now license ChemApp for Python as a FactSage add-on – and a free test version is included in your FactSage subscription until end of August 2024. 
• The most user-friendly Calphad database development tool is now calculating the error sum based on driving forces – leading to unprecedented convergence speed. 
• You can make use of significant updates of the databases FToxid, FSstel, GTOx, FTlite, FScopp, FSlead, FactPS, FTsalt, aiMP and the new database Coke to describe impurities in baked carbon. 

Here is a selection of the major additions and enhancements to the new version: 

CALCULATION MODULES  

Phase Diagram Module:  Now it is possible to run multiple instances of Phase Diagram simultaneously, a feature many users required from us over the last years. 

Equilib Module:  Now it is possible to run multiple instances of Equilib simultaneously, analogously to the case of the Phase Diagram module. The Microstructure app, which calculates the thermal conductivity of microstructures has also been updated in this version. The Equilib module features a new app „equi2py“ that allows the translation of an Equilib calculation into a Python script, see below. 

ChemApp for Python in FactSage: For ChemApp an additional license is normally required. This license is included in FactSage 8.3 for free until August 2024. ChemApp provides the powerful thermodynamic calculation capabilities contained in FactSage in the form of a programmer’s library. The Python interface that is connected to FactSage provides a rich set of subroutines and classes for the calculation of complex equilibria using the Python language. A comprehensive set of additional classes and functions provide a multitude of ways to combine your calculations of thermodynamic equilibria with the expansive tools available in the Python universe. ChemApp comes as a python package called chemapp, and alongside it comes a package called equi2py that allows the translation of a saved Equilib calculation *.equi File into a Python script or Jupyter notebook. This reduces the time to get started with process modelling or materials informatics using Python from weeks to minutes. Check here for more information: https://gtt-technologies.de/chemapp-in-factsage-whats-new/ We will soon announce a webinar to demonstrate the power of equi2py, so stay tuned! 

Calphad Optimizer: FactSage 8.3 comes with the new version of the Calphad Optimizer, version 2.0. The Calphad Optimizer is a completely new module developed at GTT-Technologies for the assessment of Gibbs energy data to develop thermodynamic databases. In the Calphad Optimizer 2.0, the optimization performance is drastically improved by changing how the error sum is calculated at the backend. Calphad Optimizer now minimizes the driving forces for phase formation. Check here for more information: https://gtt-technologies.de/calphad-optimizer-whats-new/ 

 

DATABASES  

Fact PS:  In FactPS 8.3 there are a total of 5038 compounds (was 4952) and 7167 phases (was 7076). Volumetric properties (density and thermal conductivities) were either added or modified for 231 compounds.  

FToxid: The system TiO2-Ti2O3 + CaO-MgO-FeO-Fe2O3-MnO-Mn2O3-Al2O3-SiO2 was reoptimized. Data for a dozen Ti-containing stoichiometric compounds were added or modified. The important solid solutions Rutile, Ilmenite, Pseudobrookite and Ti-spinel were re-optimized. The solid solutions Monoxide (Ti2O3 added), Corundum, Ca3Ti2O7-Ca3Ti2O6, Perovskite and Tetragonal-spinel were updated. 

GTOx: The liquid phases in GTOx (liquid slag, metal, sulfide, salts) have been unified into a Single Liquid phase, SLIQ. This makes phase selection much easier since selecting all phases from GTOx (together with gas phase species from FactPS or SGPS) will now lead to robust results. In addition, important steel-slag partitioning and Cu-S-based systems are significantly improved. The number of binary systems increased from 252 to 277 while the number of ternary systems increased from 189 to 224. 

FTlite: A total of 992 binary systems (was 932 in 8.2) have been evaluated, for most of them over the entire range of composition and for all stable phases. Several dozens of ternary systems have been assessed, and important quaternary systems have also been evaluated. FTlite 8.3 contains 317 solution phases (vs 287 in 8.2) and 2145 pure compounds (was 1926 in 8.2) with 2621 stoichiometric phases counting allotropic forms (2374 in 8.2). 

FTsalt: New compounds Mg(NO3)2, Mg(NO2)2, Mg(ClO4)2(s1,s2,s3), K2Mg(CO3)2 and K2Mg(NO3)4(s1,s2) have been added and existing compounds MgCO3, CeCl3, Na3Ce5Cl18, K2CeCl5, K3CeCl6, K3Ce5Cl18, RbCe2Cl7, Rb2CeCl5, Rb3CeCl6, CsCe2Cl7 and Cs3CeCl6 have been modified. New liquid solutions SALTL (K, Mg // NO3, NO2, Cl, CO3, ClO4) and SALTM (Li, Na, K, Mg, Ca, Ce // Cl) have been added. The ternary sub-systems LiCl-MgCl2-CeCl3, KCl-MgCl2-CeCl3, LiCl-CaCl2-CeCl3, NaCl-CaCl2-CeCl3 and MgCl2-CaCl2-CeCl3 have been newly evaluated and optimized at all compositions, while the ternary sub-systems LiCl-KCl-CeCl3 and NaCl-KCl-CeCl3 have been substantially improved. 

FScopp: A total of 603 binary systems (515 in 8.2) have been evaluated, for most of them over the entire range of composition and for all stable phases. Several dozens of ternary systems have been assessed, and important quaternary systems have also been evaluated. The FScopp 8.3 database contains 269 solution phases (238 in 8.2) and 1077 pure compounds (906 in 8.2) with 1442 stoichiometric phases (1232 in 8.2) counting allotropic forms. 

FSlead: A total of 235 binary systems (223 in 8.2) have been evaluated, for most of them over the entire range of composition and for all stable phases. Several dozens of ternary systems have been assessed, and important quaternary systems have also been evaluated. 

FSstel: Many Cr-RE systems were added or updated. Many binary systems containing Ca, Mg, Sc, and Zn were also added or updated. The total number of stored FSstel phase diagrams is now 352 (was 307 in 8.2). 

Coke: The Coke Database is designed for thermodynamic and phase equilibrium calculations involving baked carbons that were processed through secondary carbonization (calcined cokes, baked coal tar pitches, etc.) with a heat treatment temperature (HTT) between 700C and 1700C. It is a single solution database, with a solution “Coke” for carbon cristallites. 

aiMP: aiMP 6.0 has a larger training set and more data from the Materials Project. The Materials Project has also introduced a new functional to their calculations: R2SCAN. The databases have been split into stable vs metastable databases to make calculations more efficient and easier.
 

A complete list of changes can be accessed here: http://www.factsage.com/facthelp/FS83New.htm  

We have informed everybody who is entitled to the update by direct email and provided the download and installation instructions. If you have a valid maintenance and support (M&S) agreement, but have not yet received the update, please contact us at info@gtt-technologies.de . Please also contact us if your M&S agreement expired and you would like to receive a quotation to update to FactSage 8.3. Remember that – in order to finance the continuous developments – we need to charge higher update fees the more time passed since the last M&S expiration date.