FactSage 8.2 release

We are happy to inform you that the most recent update of FactSage, version 8.2, has recently been delivered to our customers. In this version, we improved the capability of some important calculation modules and also introduced a new app for the assessment of Gibbs energy functions! Many of the standard databases have been significantly updated, and new databases have been added.

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 agreement, but have not yet received the update, please contact us at info@gtt-technologies.de .

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

CALCULATION MODULES

Calphad Optimizer: FactSage 8.2 introduces this completely new module for the assessment of Gibbs energy data. This new module relies on a visual and intuitive user interface, being very user-friendly and easy to learn for beginners in database development. Various types of experimental data can be utilized in order to generate optimized parameters for the Gibbs energies of stoichiometric compounds as well as the excess coefficients of a wide range of non-ideal solution models. Two different optimizers (Gaussian Process and NOMAD) are included and the user is presented with feedback during and after the optimization. Through the feedback, Calphad Optimizer gives you control over the optimization progress – you are able to see the current status of the optimization and to check how sensitive are the results to experiment and fitting parameters.

Thermal Conductivity: The calculation of thermal conductivity of microstructures has been improved, both in terms of user-friendliness and in terms of data coverage. Thermal conductivities are included in a number of databases (FactPS, FToxid, FTHall, FTsalt, FTlite, SpMCBN) and cover oxides, salts, carbides, nitrides, borides and fluorides.

Equilib Module: The dimension limits of the system variables (number of elements, reactants, selected species, etc.) were very much extended. In FactSage 8.2, the maximum number of system components (elements + phase electrons) is now 70 (was 48) while the maximum number of selected species is now 7000 (was 5000).

Viscosity Module: The viscosity algorithm has been completely restructured. The Viscosity App in FactSage 8.2 performs calculations approximately ten times faster than in earlier FactSage versions.

DATABASES

FactPS: In FactPS 8.2 there are a total of 4952 compounds and 7076 phases. Some of the new compounds are complex salts containing Li, Ru or U. Volumetric properties (density and thermal conductivities) were either added or modified for 214 compounds.

FToxid: Some systems were re-optimized, such as Cu-, Ni- and As-containing systems. Sulfur solubilities in slags typically occurring in the Cu-, Pb-, Zn- or Ni-metallurgy were optimized. Several solid solutions have been updated, such as Spinel, Corundum, Willemite.

FTsulf: The new FTsulf database contains solutions and stoichiometric compounds in the Cu-Fe-Ni-Co-Cr-Mn-Pb-Zn-As-O-S system evaluated/optimized by the FACT group for applications involving equilibria among metal, liquid and solid sulfide phases, liquid and solid oxide phases and gas. It substitutes some of the phases whose description was previously in FTmisc.

FTlite: this is a major update. A total of 932 binary systems (vs. 864 in 8.1) have been evaluated. FTlite 8.2 contains 289 solution phases (vs. 261 in 8.1) and 2064 pure compounds (vs. 1774 in 8.1) with 2175 stoichiometric phases counting allotropic forms.

FSstel: 16 rare-earths elements were included in the database. The subset of the database related to Nd magnets (Fe-Nd-B-Dy-Pr-Tb) was also updated. Many systems inside the Fe-Cr-Mo-Nb-Ni-Ta system have been added or updated for improved calculations in superalloys.

FScopp: this is a major update of the database. A total of 545 binary systems (vs. 422 in 8.2) have been evaluated, for most of them over the entire range of composition and for all stable phases. Several dozen ternary systems have been assessed, and important quaternary systems have also been evaluated.

FSlead: this is a major update of the database. A total of 253 binary systems (vs. 161 in 8.1) have been evaluated, for most of them over the entire range of composition and for all stable phases. Tens of ternary systems have been assessed.

SGTE: this is a significant update. 100 new binary systems and 1 ternary system have been added and 17 systems have been updated.

GTOx: in the current update Cu-O was added to describe secondary metallurgical processes. Additionally, the Al2O3-SiO2 system and all related higher-order systems were reassessed and sulfate and chromate systems including NiO were added or improved to model hot corrosion. A density model for fully liquid (i.e., also supercooled) melts has been developed covering the system SiO2-Al2O3-CaO-MgO-Na2O-K2O. A viscosity model based on the structure of melts as described by GTOx was created and implemented based on Chemsheet (https://gtt-technologies.de/software/chemsheet/). A detailed documentation about GTOx, can be downloaded at https://gtt-technologies.de/wp-content/uploads/2022/07/GTOx_marketing-docu_V17_final.pdf.

aiMP/aiOQ: we have introduced in this update aiOQ, an ab-initio database which is based on the Open Quantum Materials Database, a much larger repository than the Materials Project Database, on which aiMP is based. Compared to v4.0, estimation of heat capacities and entropies have further been significantly improved in v5.0. This has been achieved by extending the model training sets, and by detailing the models even further. Furthermore, phonon calculations are excluded in v5.0 since they have not proven to be consistently more reliable than the ML models developed here due to imaginary frequencies, fixed volume, lack of anharmonic effects, missing electronic contribution, among others. Furthermore, a much more comprehensive enthalpy correction model is applied in v5.0, now taking also ions into account. A detailed documentation about aiMP/aiOQ, can be downloaded at https://gtt-technologies.de/wp-content/uploads/2022/08/AIMP_AIOQ_v5_Docu.pdf.

A complete list of changes can be accessed here: http://www.factsage.com/facthelp/FS82New.htm.

If you currently don’t have a valid maintenance and support agreement for FactSage, but are interested in receiving the update, please contact us at info@gtt-technologies.de .

Best regards,

Your GTT-Technologies Team

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