Thermo-Calc 2020a is Released

Databases , Release News , Software
Wednesday 11 December 2019

Thermo-Calc 2020a is released in December 2019 and includes eight new and updated databases, Scheil Simulations with Back Diffusion in the Primary Phase, a new general model for Yield Strength and more.

Highlights of the 2020a Release

New Steel and Fe- alloys Databases
New High Entropy Alloys Databases
New General Alloy Solutions Database
Updated Databases for Nickel and Copper
Scheil with Back Diffusion in the Primary Phase
Adiabatic Calculations added to the Process Metallurgy Module
New General Model for Yield Strength
New Calculation Type in TC-Python called Batch Equilibrium
Viscosity of Metallic Liquid added to TCFE10 and TCHEA4

Read the Release Notes

New Steel and Iron Alloys Databases

Two new steel and iron alloys databases are included in the 2020a release, the thermodynamic database TCFE10 and the mobility database MOBFE5.

TCFE10 receives several important updates:

Ruthenium is added, bringing it to 29 elements
53 new binary and 10 new ternary systems are assessed
27 binary and ternary systems are updated
Includes the viscosity of metallic liquid
Better predictive capacity for nitrogen alloyed duplex stainless steels
A split description of A2/B2 and A1/L12 phases
Crystal structure info for all included phases

MOBFE5 is updated to correspond to TCFE10:

Added mobility of Ru
Added mobility of C and W in FCC-Co
Revised default composition sets (type_defs)
Updated the reference states of elements according to PURE5

New High Entropy Alloys Databases

Two new High Entropy Alloys databases are included in the 2020a release, the thermodynamic database TCHEA4 and the mobility database MOBHEA2.

TCHEA4 receives several important improvements:

49 ternaries added
12 ternaries improved
13 binaries added (mainly Ir-, or Rh)
1 binary update (Al-Ti)
Includes the viscosity of metallic liquid
Added crystal structure information in some phase-names
Included more research references on database applications

MOBHEA2 is updated to correspond to TCHEA4:

All atomic mobilities for pure elements are updated
CoCrFeNi, CoFeMnNi, and CoCrMnNi systems assessed
CoCrFeMnNi, CoCrFeNi, and AlCoCrFeNi systems assessed
The database was validated in the AlCoCrFeNiTi system
Ir, Rh, Sn, and Zn are added

New General Alloy Solutions Database

The general alloy solutions database, SSOL7, receives several improvements:

7 ternaries added
108 binaries added
~45 improved binaries
New elements in the GAS phase: C, Cd, Mg, Nd, Ni, P & Te

Three Updated Databases

This release includes updates to two nickel and one copper database.

TCNI9 (v9.1)

A new description of the Al-Ni-Pt system
All L10 phases merged into FCC_L10 phase
Mn-Pt description revised
Default composition sets (type_defs) revised
Reference states of elements revised according to PURE5

MOBNI5 (v5.1)

Default composition sets (type_defs) revised
Reference states of elements updated according to PURE5

TCCU3 (v3.1)

Description of liquid in Al-Cu-O system revised

Scheil with Back Diffusion in the Primary Phase

The Scheil calculator now gives users the option to calculate back diffusion in the primary phase using diffusion data from a mobility database. It also takes into account the cooling rate and the secondary dendrite arm spacing. This new feature is available in the Graphical mode, Console mode and TC-Python.

A scheil solidification simulation of the aluminium alloy AA7075 comparing a classic scheil simulation (red line) with scheil with back diffusion simulations (blue and green lines) and to experimental data.

This new feature uses diffusion data, so it requires a mobility database. The demonstration mobility databases work for up to three components, but more advanced calculations require the applicable database license.
It is available in the graphical mode, console mode and TC-Python.
A new example calculation showing this feature is available for each of the three modes:

Graphical mode example T_10_Scheil_with_back_diffusion.tcu

Console mode example TCEX48

TC-Python example pyex_T_15_Scheil_back_diffusion.py

Adiabatic Calculations added to the Process Metallurgy Module

It is now possible to make adiabatic calculations in the Process Metallurgy Module. An adiabatic calculation assumes no heat and mass exchange with the environment during the equilibrium reaction.

Adiabatic calculations are useful when adding cool material such as scrap or ferro-alloys to the system because it will typically result in lowering the global temperature. They’re also useful when adding reactive materials such as oxygen gas, which, for example, can result in a strong increase in the global temperature due to exothermal reactions. Typical exothermal reactions are the oxidation of Aluminium to Alumina or the oxidation of carbon to carbon monoxide gas.

When you set up an adiabatic calculation, you do not set a global temperature as condition but rather define the temperature for each material that is added, as shown in the image below. The global temperature is then the result of the equilibrium calculation.

A new example, PMET_03_Argon_Oxygen_Decarborization, is available which shows an adiabatic calculation for an AOD converter as a function of added gas amount and gas composition.

Other Additions to the Process Metallurgy Module

Variable pressure is added to the module, allowing you to vary the pressure as well as set it as an axis variable to step in pressure.
Component composition can now be calculated for all oxide phases where that is possible (i.e. also solid oxide phases). You are able to choose the mass percent of solid oxides in both tables and plots. Liquid oxides were already available in the last release. Also the composition of all oxide phases can now be plotted per component instead of per element.
There is a new normal cubic meters (Nm3) unit used for the gas phase and volume percent at gas composition.
Added a number of input components: CaC2, CaCO3, MgCO3, Cu2O3, CrO3, WO2, FeO2, Ni2O3, CrO2, VO2, MnO2, TiO, VO, NbO2. The following components are now also used for the calculation of oxide component compositions: Cu2O3, CrO3, WO2, FeO2, Ni2O3, CrO2, VO2, MnO2, TiO, VO, NbO2.

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.

New General Model for Yield Strength

A new general model is added to the Property Model Calculator, the Yield Strength model.

This model considers four contributions to the overall yield stress of the material – intrinsic strength for the pure elements, grain boundary strength, solid solution strengthening and precipitation strengthening.

A user-set temperature is used for evaluating the equilibrium of the system and the resulting compositions and phase fractions are subsequently used in the evaluation of mechanical properties.

Three new examples are included with Thermo-Calc 2020a which show various applications of the new Yield Strength model:

PM_G_04_Yield Strength.tcu. The example compares the Simplified and Seidman models yield strength versus precipitate radius to experimental data for an Al-0.3wt%Sc alloy.
PM_G_05_Yield Strength_NiAlCr.tcu. Using the Reppich model, the example shows a calculation of the precipitation strengthening vs precipitate radius in a Ni-10at%Al-10at%Cr alloy
PM_G_06_Yield Strength_HEA.tcu. The example shows the solid solution strengthening over the full solubility range for the Mo-Ta system as compared to experimental data.

New Calculation Type in TC-Python called Batch Equilibrium

A new calculation type has been added to TC-Python called Batch Equilibrium. This calculation type is similar to single equilibrium calculations, but it offers significant performance improvements when calculating a lot of fast single equilibria, which are systems with few or non-complicated phases.

A new example, T_14_Batch Equilibria, is included to demonstrate this new calculation type.

TC-Python has received several other improvements and bug fixes, which are included in the release notes.

Viscosity of Metallic Liquid added to TCFE10 and TCHEA4

Viscosity of metallic liquid is added to two thermodynamic databases, TCFE10 and MOBHEA4. This is the first time the property viscosity is included in Thermo-Calc Software databases.

Viscosity can be plotted in Graphical mode, Console mode and in TC-Python. In graphical mode, the viscosity is plotted via the one-axis or grid calculators and then selected in the Plot configuration window as either Dynamic Viscosity or Kinematic Viscosity. In console mode, the viscosity can be plotted via a step calculation vs. temperature or composition.