Introducing Thermo-Calc 2019a

Thermo-Calc 2019a was released in December 2018 and brings 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.

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.

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.