Thermo-Calc 2019a and 2019b Release News

There were two releases of Thermo-Calc in 2019. Thermo-Calc 2019a was released in December 2018 and Thermo-Calc 2019b was released in June 2019.


Thermo-Calc 2019b

Thermo-Calc 2019b was released in June 2019 and introduces a new module for steel and slag processing, the Process Metallurgy Module, three new databases, a completely rewritten part of the calculation engine and more.  

 

Highlights of the 2019b Release

New Process Metallurgy Module for Steel and Slag

Thermo-Calc 2019b introduces a new module which makes it easy to set up calculations for steel and slag, the Process Metallurgy Module. The new module is designed for application to steel-making and steel refining processes including converters, such as Basic Oxygen Furnaces (BOFs), Electric Arc Furnaces (EAFs), Ladle Furnace (LF) metallurgy and more.  

A plot showing the ratio of liquid slag to all slag in a system.

A plot showing the ratio of liquid slag to all slag in a system.

The Process Metallurgy Module is available for free to Thermo-Calc users who have the thermodynamic database TCOX9 or TCOX8 and who currently have a valid Maintenance and Support Subscription. If you meet these requirements, your license will include the Process Metallurgy Module automatically. All other users can test the module with the included OXDEMO database and the two examples included in the software. 

Learn more about the Process Metallurgy Module »

 


New Growth Rate Models for the Precipitation module (TC-PRISMA)

The Precipitation module (TC-PRISMA) includes two new growth rate models in Thermo-Calc 2019b - Paraequilibrium (PE) and Non-partition Local Equilibrium (NPLE). 

In a system where there are large differences between the diffusion rates of the components there is a possibility to have fast reaction without the need of any redistribution of the more sluggish elements. In metals the interstitial elements, such as carbon and nitrogen, are smaller than the metal atoms and diffuse much faster. The paraequilbrium and NPLE growth rate models are designed specifically to address the fast diffusion elements in iron alloys. 

A new example, P_13, shows the new paraequilibrium growth rate model. The application for the new example is cementite precipitation at low temperatures for a steel. Users can access the new example in the Help Menu > Examples Files > Precipitation module

New Features for the Diffusion Module (DICTRA) 

The Diffusion module (DICTRA) has received several improvements in Thermo-Calc 2019b, some of which are included below:

  • Several numerical options are now set to “automatic” by default in both graphical and console modes, making it easier to perform common simulations.
  • In Graphical Mode, you can now plot a coordinate inside a region just like you can in Console Mode. This is done using the Distance plot condition, available on the Plot Renderer.
  • In the Console Mode, a simplified setup of homogenization simulations was implemented. 
  • There is also a new comprehensive tutorial which teaches about the Diffusion module (DICTRA) and the role of diffusion in materials. Click here to download the new tutorial.

New TTT Template for the Steel Model Library

The Steel Model Library introduces a template in Thermo-Calc 2019b which sets up a Time-Temperature-Transformation (TTT) diagram for the steel package. 

The new template is conveniently accessed from the home screen of Thermo-Calc and has several preconfigured settings that make it easy to set up and calculate the TTT diagram using the Martensite temperatures and Pearlite property models.

The template also comes with a new plotting mode called TTT mode, which is used to define the Temperature on the Y-axis and Time on the X-axis for all selected quantities. For example, Pearlite will show transformation times for 2%, 50% and 98% Pearlite. Time independent results, like the Ms temperature, will be drawn in a horizontal line.  

Users can also choose this mode when adding a Property Model Calculator that uses both the Martensite temperatures and Pearlitemodels and a One axis calculation type. 

Use of the Steel Model Library, the new template and the new TTT mode all require a valid Maintenance and Support Subscription plus licenses for the thermodynamic and kinetic steel databases, TCFE9 and MOBFE4.

Updated Calculation Engine (GES6)

The part of the calculation engine known as the Gibbs Energy System (GES) module has been completely rewritten for this release from GES5 to GES6. 

The main purpose of GES6 is to support faster development of new features than is currently possible with GES5.

GES6 does not yet support all the features of GES5, so GES5 and GES6 will co-exist in the application within the foreseeable future. GES6 is enabled by default but this can be changed by the user in the Options menu. The application will fall back and use GES5 automatically in cases where certain functionality is not yet implemented in GES6.

GES6 has also shown improved calculation times for many long-running calculations. For short calculations, the execution time of GES6 may be a little longer than for GES5.

A plot comparing the calculations times in Thermo-Calc GES5 vs GES6

This plot compares the execution times between GES5 and GES6 from over 5 000 calculations on various industrial alloys. Points that are above the 1:1 ratio line (top line) show cases where GES6 is slower than GES5 and points below the 1:1 ratio line show cases where GES6 is faster than GES5. Points on the 1:2 ratio line (middle line) show cases where GES6 is twice as fast as GES5, and points on the 1:3 ratio line (bottom line) show cases where GES6 is three times faster than GES5.

For most users, you will not notice any difference as the engine works in the background, but for regular PARROT or custom database users there are a couple of important things to be aware of, in which case, you can read more about GES6 in the release notes »

Installation Updates

The installation of Thermo-Calc has changed in order to make the process more user friendly. 

  • Windows installations now require administrator rights to install the program. 
  • When you have several versions of Thermo-Calc installed on your computer, you can now choose the applicable version from lists, for example, when you right-click a file and choose Open withyou will now see the version listed.
  • The license file installation location has changed. This is only important for those who need to copy and replace an old version of the license file. Otherwise the license is installed at the location chosen during the installation process.
    • Windows and Linux: License file under <installdir>/Thermo-Calc
    • Mac: License file under /Users/Shared/Thermo-Calc

New Copper Databases for Thermodynamics (TCCU3) and Kinetics (MOBCU3)

Two new copper databases are released, the thermodynamic copper database, TCCU3, and the companion mobility database, MOBCU3.

  • TCCU3 adds germanium (Ge), bringing it to a 30 element framework. 
  • 10 Ge-X binary systems are added  (X=Ag, Al, Au, Co, Cr, Cu, Ni, Sn, Ti, Zr). 
  • 2 new ternary systems are added. 
  • Volume data for the newly added phases are assessed or estimated.

The companion mobility database, MOBCU3, is updated to correspond to the updates in TCCU3. MOBCU3 now contains data for the diffusion of the new element Ge in both Fcc and liquid phases of Cu alloys.


New Oxides and Slag Database (TCOX9)

A new oxide database, TCOX9, adds titanium, bringing it to a 25 element framework. The thermodynamic database for metal oxide solutions (including slags) also adds 19 binary systems, 26 ternary systems and 30 quaternary systems. The database includes several other updates:

  • CaO-SiO2-VOx is assessed. The correct distribution of oxidation states in the slag (+3/+4/+5) can now be calculated.
  • The following systems have been reassessed: Ca-O-V, Mg-O-V, O-Si-V, CaO-SiO2-Y2O3.
  • The following systems have been estimated: MgO-SiO2-VOx, MnS-NbS, MnS-VS.
  • Changed model for VO solid solution, from Halite to FCC_A1 to be consistent with cubic TiO. Reassessed solubility of V2O3 in CaO/CoO/FeO/MgO/MnO/NiO Halite due to change of model for VO. Assessed C-V-O, modeling complete solid solution between VCx and VOy (same applies to the C-Ti-O system).
  • Merged CoV2O6 and NiV2O6 compounds to the CaV2O6 phase.
  • Removed the SO4-2 species in the liquid phase.
  • Minor changes to the following systems: W-O, Al-Cr-O, Ca-Ni-O, Co-O-V, Cr-Cu-O, Mg-Mn-O, Co-Mn-O, Co-Mo-O, Co-O-P, Nb-O-P, Ni-O-Si, Ni-O-V, Al-Ca-Ni-O, Al-Ni-O-Y, Ca-Co-Cu-O, Ca-Co-Ni-O, Co-Mn-O-Y, Fe-La-Ni-O, Gd-Mn-O-Si.

A plot showing the distribution of species at 1773 Kelvin in the TiO high temperature phase (FCC_A1)

A plot showing the distribution of species at 1773 Kelvin in the TiO high temperature phase (FCC_A1).

Learn more about the new TCOX9 Database »

Updated Titanium (TCTI2) and Steel and Fe-alloys (TCFE9) Databases

TCFE9 and TCTI2 have been updated with the improvements listed below. 
Users who have a license for either TCFE9 or TCTI2 receive the updated databases for free.

TCFE9.1

  • Revision of C-Fe-S system.
  • Revision of Cr-Fe-Nb and Fe-Nb-Si system and the addition of 15 new silicide phases.
  • Revision of the Laves phase description in Fe-Nb-W and Cr-Mo-Nb systems.
  • Updates to the molar volumes of Liquid Mn, CEMENTITE, Fe-Si-B ternary phases, MNS, and several sulfides.
  • Correction of the magnetic properties of CBCC_A12 phase.
  • Removing the pressure dependent parameters from Fe for compatibility with GES6.

TCTI2

  • Improved description on liquidus temperature of Ti64 alloy.
  • Adjusted phase stability of HCP_A3 and BCC_A2 in some systems.

TC-Python

Two new features have been added to TC-Python. It is now possible to set all options for each calculation type in a consistent way using the with_option() method. 

Additionally there is now a method on the system object that can convert between different composition units without performing an equilibrium calculation - making the conversion much faster.

Also TC-Python now uses GES6 by default. You can read more about GES here and in the complete release notes. 


Thermo-Calc 2019a 

Thermo-Calc 2019a was released in December 2018 and includes many new databases, improved tools for integrating Thermo-Calc into an ICME workflow and the first ever material-specific property model library.

 
Highlights of the Thermo-Calc 2019a release: 

Expanded TC-Python for ICME Integration

TC-Python now includes both Diffusion module (DICTRA) calculations and Property Model calculations, meaning that it now has all the functionality available from within Thermo-Calc Graphical Mode as well as the majority of features available with the classic Console Mode. TC-Python can also be used from Jupyter notebooks or comparable interactive Python-consoles.

TC-Python has also been upgraded so that users can now save and easily reuse information from previous calculations, saving you time and ensuring consistency throughout your work. TC-Python comes with many examples to help users get started, as well as its own detailed documentation.

Learn how TC-Python can help you integrate Thermo-Calc into your ICME workflow by visiting the TC-Python page or watching the TC-Python overview video: 


Steel Model Library

Thermo-Calc is pleased to announce the availability of the first materials-specific property model library. Significant research and development has resulted in two martensite and a pearlite model to help users more easily complete calculations using the Property Model Calculator. A bainite model will also soon be available.

These three models are included with the Steel Model Library

  • Martensite Fractions calculates the fraction of athermal martensite based on available driving force.
  • Martensite Temperatures calculates the martensite start and finish temperatures based on modeling of the transformation barrier.
  • Pearlite calculates the thermodynamics and kinetics of pearlite formation from austenite during isothermal heat treatment.

PM Fe 03_TTT-diagram
Using the new Pearlite property model, this TTT (time-temperature-transformation) diagram shows times of start (2% transformation) and finish (98% transformation) as functions of isothermal heat treating temperature in an Fe-0.69C-1.80Mn alloy (mass %). 

How Do I Get the Steel Model Library?

The Steel Model Library is available for free to all users who have the thermodynamic (TCFE9) and mobility (MOBFE4) steel databases plus a valid Maintenance and Support Subscription.

Thermo-Calc Software is also developing property model libraries for nickel, aluminium and titanium-based alloys. A bainite model is also soon available with the Steel Model Library.

Email Thermo-Calc today to find out more, to inquire about getting a license to access the steel models or to sign up for our newsletter so you can keep up-to-date about future releases: info@thermocalc.com.   

Precipitation module (TC-PRISMA)

The Precipitation module (TC-PRISMA) has three new features added in this release.

Pause and Resume Calculations
It is now possible to pause a precipitation simulation, make adjustments and then continue with the  simulation. This allows you to visualize the results at various times in the calculation as well as add time at the end of a calculation if you decide more is needed.  

General Growth Rate Model 
A new General growth rate model is included and based on the Morral-Purdy model. A new example, P_12 , compares the Simplified, General and Advanced growth rate models for an aluminium zirconium.  

New Plot Variables
There are two new plot variables available - precipitate composition and number density distribution. Use precipitate composition to track the instantaneous composition of precipitate particles. In particular, it is useful to distinguish different composition sets of the same phase (for example, FCC_A1#2 and FCC_A1#3). The number density distribution variable enables you to retrieve the number density (number of particles per unit volume) of precipitates distributed in different particle sizes.

Number Density Distribution Of FCC A12 And FCC A13

Plot Image Improvements

Thermo-Calc 2019a comes with three useful image improvements.

Users can now choose to save higher quality images, which are better suited for publications and presentations. Right-click on any plot, select Save As and then change the settings under Image Quality.

A bug was also fixed that was causing some SVG and PDF files to be covered by a black layer.

Console Mode users can now export images to JPG format using the DUMP_DIAGRAM command.

New and Updated Databases

Thermo-Calc 2019a includes six new and two updated databases.

Ni-based Superalloys (TCNI9 and MOBNI5)

New versions of the thermodynamic (TCNI9) and mobility (MOBNI5) nickel-based superalloys databases include these improvements:

  • The TCNI9 and MOBNI5 databases have 3 new elements (Ca, Mg and S) bringing it to a 30 element framework 
  • 58 binary systems and many ternary systems are added and the thermodynamic descriptions of several ternary systems are revised (including B-Ni-Si, Cr-Mo-Nb, Cr-Nb-V, Al-Ni-V, and Mo-Ni-Si). 
  • MOBNI5 is also updated to complement the TCNI9 changes.

Titanium and Titanium-aluminide-based (TCTI2 and MOBTI3)

Additions to the new thermodynamic (TCTI2) and mobility (MOBTI3) titanium and titanium aluminide-based alloy databases include:

  • Four new elements (Ag, H, Pd and Pt) are added to both databases, bringing it up to a 27 element framework.
  • Additionally, 33 new binary systems are assessed and 24 new ternary systems are modeled. 
  • Volume data for most of the phases are assessed, meaning it is possible to calculate volume fraction of phases, thermal expansion and density.
  • MOBTI3 is also upgraded to complement the TCTI2 database.

Aluminum-based (TCAL6 and MOBAL5)

The new versions of the thermodynamic (TCAL6) and mobility (MOBAL5) alumninum-based alloys databases include:

  • Both databases now include Mo, bringing it to a 36 element framework. Two binary systems (Al-Mo and Mo-Si) and one ternary system (Al-Mo-Si) are also added.
  • FCC_A1 is now independently modeled and no longer coupled with FCC_L12. The FCC_L12 phase modeled with the partitioning model is now separated and named as ORD_L12.
  • Update to Al-Cu-Mg-Zn metastable precipitates of industrial importance: S_prime and T_prime are remodeled;  S_DPrime is newly modeled; especially, the Eta_prime phase is remodeled by considering the Cu solubility.
  • The accompanying mobility database, MOBAL5, is upgraded to complement the TCAL6 changes.

Magnesium-based (TCMG5) and High Entropy Alloys (TCHEA3)

Two thermodynamic databases, one for Mg-based alloys (TCMG5) and one for high entropy alloys (TCHEA3) are updated. 

  • TCMG5.1 includes updates to the Al-Mn, Al-Fe and Al-Fe-Mn systems.
  • For TCHEA3.1, the Mn-Ni-Si ternary system is critically assessed in its full composition and temperature ranges. Also some bug fixes were made to, for example, avoid the fictitious HCP_ZN phase appearing in Zn-free systems, and to adjust the phase stability of GAMMA_D03, CRSI2_C40, C15- and C36- laves phases in some systems.

To learn more about all the new and updated databases, read the complete release notes and visit the thermodynamic and mobility database pages to read about each database.

Database GES model: Effective Bond Energy Formalism

The Effective Bond Energy Formalism (EBEF) most recently proposed by Dupin et al. [1, 2] has been implemented in Thermo-Calc 2019a. This model provides a first approximation to estimate the stability of all endmembers in the Compound Energy Formalism (CEF) for a multicomponent complex phase through an expansion using effective bond energies that can be obtained by fitting to binary endmember DFT data. Due to a significant reduction of the number of necessary parameters, this model allows the use of as many sublattices as there are occupied Wyckoff sites and meanwhile potentially cuts the computational time.

[1] N. Dupin et al., Calphad XLVII conference, May 27-June 1, 2018, Queretaro, Mexico.
[2] Dupin, N., U. R. Kattner, B. Sundman, M. Palumbo, and S. G. Fries. 2018. “Implementation of an Effective Bond Energy Formalism in the Multicomponent Calphad Approach.” Journal of Research of the National Institute of Standards and Technology 123 (November): 123020.

Other Improvements and Bug Fixes

Other notable changes in the 2019a release include:

Graphical Mode

  • Saving and opening project files much faster than in previous releases.
  • Several bug fixes have been made to the configuration of stoichiometric phases or phases that use the DILUTE diffusion model in the Diffusion module (DICTRA). Simulations involving these phases could sometimes not be started in graphical mode.

TC-Python

  • All structural information (phases, sublattices, constituents) from the databases can now be obtained through the System object in TC-Python.
  • The reference state for components can now be defined in TC-Python.
  • Parameters of User-Databases can be changed dynamically. The most important application of this feature is the optimization of database parameters through Python and its scientific libraries (for example SciPy). Both, thermodynamic and kinetic database parameters can be optimized in that way.

To learn more about all the new and updated databases, read the complete release notes

Read about previous releases.