Highlights of the Thermo-Calc 2020b Release
- Thermo-Calc adds several Thermophysical Properties: Viscosity, surface tension, thermal conductivity, electric resistivity and/or molar volume are added to the three new databases (TCAL7, TCNI10 and TCOX10) as indicated below, allowing users to easily calculate these new properties. Two new examples demonstrate two of the new thermophysical properties.
- Yield Strength Property Model Improved: Improvement to the Yield Strength Model makes it even more accurate and it has been added to the Precipitation Module (TC-PRISMA).
- Precipitation Module (TC-PRISMA) adds the Yield Strength Model: The Yield Strength Model is now available in the Precipitation Module (TC-PRISMA) and can make use of the particle size distribution coming from a nucleation and growth simulation to predict the yield strength as a function of heat treatment time-temperature profile.
- Process Metallurgy Module has a new kinetic EERZ model, which enables the simulation of kinetics during the steelmaking process. There are three new examples and many new resources available. In addition, the TCOX10 TCS Metal Oxide Solutions Database has a new version, which is integral to the use of this new kinetic model.
- Thermo-Calc Console Mode includes a new command allowing for suspension of components.
- PARROT optimization is available in the calculation engine, GES6.
- Three new databases are released: Al-based Alloys (TCAL7), Metal Oxide Solutions (TCOX10) and Ni-based Superalloys (TCNI10). There are also six updated databases available. The databases also have new examples collections and technical information documentation available.
- TC-Python now has support for adding composition sets and species as well as extended and improved functionality for the GES system for unencrypted databases.
Thermophysical Properties: Viscosity, Surface Tension, Thermal Conductivity, Electric Resistivity and Molar Volume
Thermophysical properties are progressively being added to the databases, as shown in the table below. The new properties are available in Thermo-Calc as variables, parameters and more via Graphical Mode, Console Mode and the SDKs such as TC-Python. This new property data is essential for simulating the mass and heat transfer in material manufacturing processes, for example casting and 3D printing, but it is usually not available in a composition specific form.
By extending our thermodynamic databases to include properties data, users are able to easily calculate viscosity, surface tension and thermal conductivity in variation with multicomponent compositions when phase diagrams, liquidus, solidus, solvus, density, volume, coefficient of thermal expansion, heat capacity and latent heat are obtained at the same time.
Thermophysical properties are being added to databases as new versions are released. The current availability of properties data is included with the Database Overview document available on our website.
|Property||Database and Version Available|
|Viscosity of Liquid||TCHEA4 and TCFE10 as of 2020a|
TCAL7, TCNI10 and TCOX10 as of 2020b
|Surface Tension of Liquid||TCAL7 and TCNI10 as of 2020b|
|Thermal Conductivity and Electric Resistivity||TCAL7 as of 2020b|
|Molar Volume (of solid and liquid oxides/sulfides)||TCOX10 as of 2020b|
|Molar Volume (in general)||Molar volume is included with many databases already.|
New Examples for Thermophysical Properties
Two basic examples of the thermophysical properties viscosity and surface tension are available in both Graphical Mode and Console Mode as example project and macro files, respectively. Both examples use demonstration databases, which are available to all users.
Example Calculation of Viscosity of Liquid for TCNI10
Yield Strength Property Model Improvements
The Yield Strength Property Model was originally released with Thermo-Calc version 2020a.
The Yield Strength Model in the Property Model Calculator has important accuracy improvements and has additional functionality when used in combination with the Precipitation Calculator and the Precipitation Module (TC-PRISMA).
The key improvements to the Yield Strength Model in 2020b are:
- Grain boundary strengthening is assessed for all elements and is optimized for pure elements.
- The Hall-Petch parameter, k_hp, which is used to estimate the grain size hardening, is now estimated by a relation to the melting point for the pure element if k_hp is not explicitly determined from experiment.
- Solid solution strengthening is re-optimized to be compatible with all other contributions.
- The Model now shows a better fit to experimental data
- More than one precipitating phase can now be set when calculating precipitation strengthening.
Precipitation Module (TC-PRISMA): Yield Strength Property Model Available
The improved Yield Strength Property Model is now available as a plot quantity with the Plot Renderer and Table Renderer when using the Precipitation Calculator. Simulation results, such as matrix composition and precipitate amount and sizes, can then be used as input for a Yield Strength Model where results are visualized as a function of time. This is the first mechanical property to be added to the Precipitation Module (TC-PRISMA).
One of the existing examples is updated to include yield strength. This uses the results from a simulation as input to the Yield Strength Model, in other words, the calculated precipitate radius/radii for each time step is used to calculate the precipitation strengthening, and similarly, the matrix composition for each time step is used to calculate the solid solution strengthening when this is selected in the Configuration panel on the Plot Renderer.
The video for this example is also updated to demonstrate the new functionality.
Process Metallurgy Module: Process Simulations Possible with New EERZ Model
A new model, the Effective Equilibrium Reaction Zone (EERZ) is available with the Process Metallurgy Module that enables the simulation of kinetics during the steelmaking process. The addition of this model, along with accompanying changes, makes it possible to simulate the entire steelmaking process from scrap to fully refined steel.
EERZ assumes local equilibrium at the liquid steel slag interface is reached, but that the kinetics of the reaction is limited by the mass and heat transfer along compositional and thermal gradients to and from this reaction interface.
As previously described for the 2020a release, viscosity of liquid (either as Dynamic viscosity or Kinematic viscosity) is available as a plot variable via the one-axis or grid calculators. This variable is now also available for the Process Metallurgy Calculator when setting up the Plot or Table Renderer.
The Process Metallurgy Module is available for free to Thermo-Calc users who have the thermodynamic database TCOX8 or newer and who currently have a valid Maintenance and Support Subscription. However, to best access the new kinetic features, it is recommended that the compatible TCOX10 database is used.
Process Schedule for the Process Metallurgy Calculator
New Process Metallurgy Module Resources Available
You can read about the EERZ model and its implementation into Thermo-Calc in two papers available on our website.
Two new application examples demonstrate the new model:
Three new examples included with the 2020b release demonstrate how to set up kinetic simulations. The examples below are accessible from the Thermo-Calc menu Help > Example Files > Process Metallurgy Module
The Ladle Furnace with Kinetics example is also available as an example video.
Suspending Components in Console Mode
The POLY module used in Console Mode and the APIs has two new commands, MAKE_COMPONENT_SUSPENDED and MAKE_COMPONENT_ENTERED, which together make it easy to suspend a component. These commands are especially useful when working in an API with many calculations.
Together, these commands are useful when an element has a very low amount because you can now ignore it in the calculation instead of reading the entire system from the database, which can save a lot of time. More information is found in the Thermo-Calc Help.
Gibbs Energy System (GES6) – PARROT Optimization Supported
Starting with Thermo-Calc version 2019b, the part of the calculation engine known as the Gibbs Energy System module, or GES for short, was updated from version 5 (GES5) to version 6 (GES6). GES6 is now enabled by default.
The PARROT optimization module in Console Mode previously required the use of GES5 for software versions 2019b and 2020a. As of 2020b (this release) PARROT is set to use GES6 by default.
For further information about the changes to GES, see the 2019b release notes.
New Documentation for Databases
The new databases (TCNI0, TCFE7 and TCOX10) have new Examples Collection PDFs available on our website and as part of the Help. In those collections, there are a variety of examples showing other properties as well as all the technical model details about the thermophysical properties, which are part of the Technical Information PDF and the Help.
The highlights of the changes to the databases are included below, where you can find links to the new documentation.
TCAL7 TCS Al-based Alloy Database
As well as including surface tension of liquid, viscosity of liquid, electrical resistivity and thermal conductivity with the database, several other improvements and fixes were implemented. These details are included with the Release Notes or as part of the Revision History found in the Help or at the end of the new Technical Information PDF.
Highlights of the 2020b changes are:
New Elements and Systems
- Added new minor-alloying elements: Nb, P and Y.
- Al-P, P-Si, P-Zn, Al-P-Si, and Al-P-Zn are modeled. The systems help to predict the formation of the ALP phase in aluminum alloys and to interpret its impacts on the microstructure modification.
- Al-Nb, as well as Nb-Ti and Al-Nb-Ti, is modeled for the minor-alloying element Nb.
- Al-Y, as well as Ti-Y and Al-Ti-Y, is modeled for the minor-alloying element Y.
- Six more Al-containing ternary systems are modeled, Al-C-Cr, Al-C-Mg, Al-C-V, Al-Cr-Mg, Al-Mg-Ti, and Al-Si-Sr, to make the Al-rich multi-component description more complete.
New Metastable Phase
- The semi-coherent version of the quaternary Q_ALCUMGSI phase is modeled as a metastable phase, QPRIME. It is expected to be used in precipitation simulations.
Updated Systems and Phases
- Al-C is updated taking into account the most recent modeling work.
- Si-Sr is updated and now reproduces the most recent modeling work.
- Al-C-Si is updated with the improved Al-C binary description.
- Al-Sc-Si is updated by modeling the Si solubility in the AL3X (Al3Sc-based) phase, which is a strengthening precipitate in some aluminum alloys
- Al-Fe-Mg-Si: the quaternary phase π-AL18FE2MG7SI10 is refined to make better predictions for solidification and lower temperature heat treatments of related aluminum alloys.
- Al-Fe-Mn-Si is updated by modeling the Mn solubility in AL8FE2SI.
- Cr and Mo are introduced to the Al15Si2M4 (M = Cr, Fe, Mn and Mo) phase, which is of industrial importance in Al-Mn-Si and Al-Fe-Mn-Si based alloys.
Reference: C. Y. Ho, M. W. Ackerman, K. Y. Wu, T. N. Havill, R. H. Bogaard, R. A. Matula, S. G. Oh, H. M. James, Electrical Resistivity of Ten Selected Binary Alloy Systems. J. Phys. Chem. Ref. Data. 12, 183–322 (1983).
TCOX10 TCS Metal Oxide Solutions Database
The release of TCOX10 as a powerful part of the new EERZ model included with the Process Metallurgy Module is only one of the key improvements to this database. As mentioned above, viscosity of liquid oxides is added and further to that, molar volume is now included for both solid and liquid oxides. The details about the assessed or estimated parameters can be found in the Technical Information PDF and the Help.
Reference: C. M. Scarfe, D. J. Cronin, “Viscosity-temperature relationships of melts at I atm in the system diopside-albite,” Am. Mineral. 71, 767–771 (1986).
Highlights of the some other 2020b changes to this database are:
- Addition of three new elements: N, Na, H (Hydrogen only in gas).
- N: Added description of 17 binary and 28 ternary systems. Nitrogen is only assessed in metallic systems, so for example SiAlONs are not described in this database.
- Na: Assessed or added from literature eight binary metallic systems. Added Na-O from literature and assessed the Na-S system. Assessed eight ternary Me-Na-O and 11 higher order oxide systems.
- These systems are assessed: C-Ca-O and C-Mg-O.
- These systems are reassessed: Cr-O, Ca-Cr-O, Cr-Si-O, Ca-Cr-Si-O.
- Minor changes to these systems: Co-Ni-O, Co-Fe-Ni-O, Co-Fe-Ti-O, Mo-O, Al-Mo-O, Mg-Mo-O, Mn-Mo-O, Mo-Ni-O, Nb-O, La-P-O, P-Zr-O, Ti-Zr-O.
- Assessed a separation between liquid metal and SiO2 in these Me-O-Si systems: Me = Ca, Gd, La, Mg, Mo, Nb, Ni, P, Ti, V, W, Y, Zr.
TCNI10 TCS Ni-based Superalloys Database
As well as including surface tension of liquid and viscosity of liquid with the database, several other improvements and fixes were completed, details of which are included with the Release Notes, in the Help, as well as the new Technical Information PDF.
Highlights of the 2020b changes are:
Binary and Unary System Updates
- Nb-Ni metastable BCT_D022 updated to fit data on γ” solvus temperature in commercial superalloys.
- The solubility of S in γ-Ni has been assessed.
Ternary System Updates
- Al-Co-W system was updated to fit better experimental data and no longer has stable L12 at 900 °C.
- Al-Hf-Ni system revised to better describe liquidus, solidus, and liquid activity as well as γ’ boundaries and activity.
- Al-Ni-Pt system updated to better describe liquid activity and melting interval data.
- Al-Ni-W system revised to better fit the known melting interval and improve liquid/γ partitioning in higher-order alloys.
- Co-Hf-Ni liquid and γ phases updated to better describe the melting intervals of high-Co Ni-base alloys.
- Co-Ni-W system updated to fit more recent data on the varying ternary solubility of the ALTI3_D019 phase.
- Co-Ni-V has been partially assessed by adding Co to BCT-D022, and FCC and liquid have been adjusted to give approximate isothermal and isoplethal sections.
- Nb-Ni-Ti system modified to be closer to the known phase diagram.
- ALTI3_DO19 name (where O is a letter) is changed to ALTI3_D019 (where 0 is zero), which is consistent with the Strukturbericht designation. Users are advised to update their macros involving this phase.
Reference: M. Sundararaman, P. Mukhopadhyay, S. Banerjee, “Some aspects of the precipitation of metastable intermetallic phases in INCONEL 718,” Metall. Trans. A. 23, 2015–2028 (1992).
Six Updated Thermodynamic Databases
The following databases all had minor updates made for 2020b. Details of these changes are included in the Release Notes.
- TCHEA4 TCS High Entropy Alloy Database (Version 4.1)
- TCTI2 TCS Ti/TiAl-based Alloys Database (Version 2.2)
- TCSLD3 TCS Solder Alloy Solutions Database (Version 3.3)
- TCFE10 TCS Steel and Fe-alloys Database (Version 10.1)
- TCAQ3 TCS Aqueous Solution Database (Version 3.1)
- GCE2 TCS Geochemical Environmental Database (Version 2.4)
Go to the thermodynamic section on the website to find the latest technical information for each database.
A new feature is available for TC-Python where on the System class it is now possible to select/deselect and create species, create composition sets, select/deselect major constituents on sublattices, and get database references. Details of this and the reworked functionality for listing, viewing, adding and changing GES parameters and functions for unencrypted databases is described in the Release Notes.