New Versions of Thermo-Calc & DICTRA => New Possibilitiesweb.access.rwth-aachen.de/THERMOCALC/proceedings/... · 2004-06-29 · Thermo-Calc Software Aachen 24th of June 2004 GIBBS_ENEGRY_SYSTEM

Thermo-Calc Software www.thermocalc.com

Aachen 24th of June 2004

Thermo-Calc Anwendertreffen, Aachen 24-25th of June 2004

New Versions of Thermo-Calc & DICTRA

=> New Possibilities !

Anders EngströmThermo-Calc Software

Stockholm Technology ParkSE-113 47 Stockholm, Sweden



Outline

Introduction

Thermo-Calc Classic, version Q

Thermo-Calc for Windows, TCW version 3.0

DICTRA, version 23

Thermo-Calc Application Programming Interfaces



History of Thermo-Calc

First version of Thermo-Calc was created in 1981. First sale was made in 1984. First sale of DICTRA somewhat later in 1994.

The team of researchers behind the software worked at the department of Physical Metallurgy at the Royal Institute of Technology

In the beginning the department was the base for development and distribution of the software packages.




To protect the software Thermo-Calc and DICTRA the researcher created a foundation

and donated their software rights to:

“Stiftelsen för Tillämpad Termodynamik”or

Foundation of Computational Thermodynamics(Current chairman: Bo Jansson)




In 1997 it was realised that the department was not suited to bethe base of a sizable software operation and the foundation created the company:

”Thermo-Calc Software AB”

to take care of software maintenance, development and distribution.

The foundation benefits from royalty payments which are usedfor grants to young researchers and to support of variousprojects in the filed of computational thermodynamics.



Thermo-Calc Classic, version Q

New features and commands in TDB, GES5, POLY3, POST, PARROT modules

Modifications to two application modules, i.e. SCHEIL and REACTOR

Improved documentation and on-line help

Increased example collection

Improved graphics

Some bugs have been corrected



DATABASE_RETRIEVAL (TDB)

New Option: AFTER for keyword TYPE_DEFINITIONUseful for changing binary excess model. (See TCEX50)Example:TYPE_DEF Q AFTER AMEND_PHASE_DESCRIPTION QUASI EXCESS MIXED

New keyword: ADD_REFERENCESIt is now possible to have more references listed in TDB files.

Several ASSESSED_SYSTEMS keywords in a TDB fileIn order to have long lists of assessed systems.



GIBBS_ENEGRY_SYSTEM (GES5)

Improved Model: Quasi-Chemical ModelThe quasi-chemical model developed by Kongoli et al. in the F*A*C*T group in Montreal has been implemented on the basis of the associate liquid model.

It is available through choosing the new option QUASICHEMI_FACT00 available to AMEND_PHASE_DESCRIPTION command. The working associates or species must have stoichiomtriesdefined according to the model. (See TCEX49)




New option TERNARY_EXTRAPOL for the command AMEND_PHASE_DESCRIPTION:

New ternary extrapolation method Toop-Kohler Method is implemented in addition to the existing extrapolation methods.



GIBBS_ENEGRY_SYSTEM (GES5)New option DEFAULT_STABLE for the command: AMEND_PHASE_DESCRIPTION

The DEFAULT_STABLE option allow users to have a better guess of which phases that should be stable at the first calculation.

New option SITE_RATIOS for the command: AMEND_PHASE_DESCRIPTIONThe SITE_RATIOS option allow users to change the number of sites in a single sub-lattice phase to anything else than 1.




New Sub-Option MIXED_EXCESS_MODELto the option EXCESS_MODEL of the command AMEND_PHASE_DESCRIPTION:

Two unsymmetrical binary excess models, Simple and Legendre Polynomials are implemented in addition to the default symmetrical Redlich-Kister excess model.(See TCEX49). Only available for phases with no sub-lattices.




New Command: ADD_COMMENTIt gives users the opportunity to jot down notes about parameters or something else that may be difficult to figure out in the future. ADD_COMMENT will first list whatever comment is stored, then allow deleting, amending or adding to the comment text.



POLY_3

Improved convergence in the commands:

COMPUTE_EQUILIBRIUM

COMPUTE_EQUILIBRIUM *It is recommended to use the COMPUTE_EQUILIBRIUM * command when problem occurs during calculation of the first equilibrium.

Improved MAPPING



POLY_3

Improved STEP_WITH_OPTIONS commandImproved option PARAEQUILIBRIUM allowsconsidering more than one interstitials during paraequilibrium calculations.

New option MIXED_SCHEIL can lead to a Scheil-Gulliver solidification simulation with back diffusion of interstitials in solid phases if all the conditions are set up correctly. Users are recommended to go directly to the extended SCHEIL_SIMULATION module and automaticallymake the simulations.



POLY_3

New options in the SPECIAL_OPTIONScommand:

NEVER_ADJUST_MINIMUM_Y: It will turn off the automatic adjustment of numerical precision.

SHOW_OUTPUT_FILE: It will ask for a name of a file, where the output from the command SHOW_VALUE shall be written. The output will still appear on the screen.



Post-Processor (POST)

Improved commands: ADD_LABEL andMAKE_EXPERIMENTAL_DATAFILEIt is now possible to store the added labels and their locations in the workspace, and may later be saved to a data file.

Further improved TC Graph windowIt is now possible to directly move and edit labels/texts.



Parameter Optimization (PARROT)

Improved option ALTERNATE

It is now possible to include functions to be evaluated together with an alternate calculation and to select ALTERNATE mode for each experimental equilibrium.

New option TOGGLE_ALTERNATE to the command SPECIAL_OPTIONS in POLY_3

It can set the use of alternate technique in PARROT for each experimental equilibrium calculation to DEFAULT, ALWAYS or NEVER.



Parameter Optimization (PARROT)

As of TCCP experimental data files can be created from POP files by using the new command GRAPHICS. This feature has now been improved to allow several datasets and using different symbols according to user's specification.

The LIST_RESULT command has a new option Gfor creation of an experimental data file with two columns, one of the experimental value and the other of the calculated value. It allows to plot a diagram and visualize the fitting results.



Reactor Simulation (REACTOR)

The REACTOR module has been upgraded. It can simulate not only steady-state processes but also dynamic ones that change with time, for example decarburization of liquid steel.



Scheil-Gulliver Simulation (SCHEIL)

Basically, the SCHEIL module (Scheil-Gulliver model) is for the substitutional components. For interstitial components (C, N, etc.) they are allowed to move freely among the liquid and all portions of the solid phases, so that their chemical potentials becomes equal everywhere throughout the whole system.

The SCHEIL_SIMULATION module has a new option allowing users to define one or more fast diffusing species (usually interstitials) so their back diffusion in solid phases can be automatically taken into account during the Scheil-Gulliver simulation. For steels with primary ferrite, additional option has been given to consider its possible transformation to austenite.(See Example 48)



Example: Fe-10Cr-1C

Freezing Range Microsegregation

Q. Chen & B. Sundman, Materials Transactions, 43(3)551(2002).



Example: Fe-10Cr-1CEutectic FractionSolidification Path

5.5%Experiment

6.7%Partial Equil.

5.5%DICTRA

11.7%Scheil-Gulliver

0 %Equilibrium




Example: Tool Steel

Freezing RangeBal.Fe

1.9V

6.1W

0.3Co

0.1Cu

4.9Mo

0.36Ni

3.9Cr

0.32Mn

0.3Si

0.88C

Mass%Element




TCW3



TCW3: New FeaturesUsing the TCCQ engine (DLL)

Improved MAIN, MATERIAL, MAP/STEP DEFINTION, DIAGRAM DEFINITION, GRAPH and OUTPUT windows

Improved Scheil-Gulliver simulation of solidification processes with back diffusion of interstitial components in solid phases

Database information can be displayed on request

Possibility to use functions in the graphics window

Improved Show-value feature

Improved Script (MACRO) management



TCW3: MAIN Window

New menu Script (previously MACRO)It is useful for design and run your own scripts.

Separate sub-windows for printing everything (database references, equilibrium results, etc.) that was previously shown on the MAIN window. They can be reached through the new Window menu.

Improved menu and sub-window OUTPUT It allows to save equilibrium output onto a file.



TCW3: MAP/STEP DEF Window

Three-Axes MAPPING calculation

New button Script ManagementIt is used for designing a Script with conditions and axes set so far.

Logarithmic Axes in mapping/steppingIt is possible to choose the new option Logarithmic Scale Factor (instead of Step Length or No of Steps) to perform a mapping or stepping calculation.



TCW3: DIAGRAM DEF Window

New checkbox More It allows to set more advanced axis variables, beside those commonly used and pre-defined variables (shown in the Variables list).

Separate graphical windowsIt permits to plot new diagrams in individual GRAPH windows.

Tabulating dataWhen entering a table, it’s now possible to save Table values onthe MAIN windows and/or to a file.



TCW3: GRAPH Window

Improved graphicsIt is possible to move or change the text in a plotted diagram on screen. Changes are saved in the workspaces so that they can also be stored in an EXP file.

New menu LayersIt lets you choose which layers to plot.

New button Switch Axes It allows to switch the diagram axes without going back to the DIAGRAM DEFINITION window.



TCW3: SCHEIL Module

Scheil-Gulliver simulation with back diffusion of interstitial components in solid phases This is done on the TCW SCHEIL CONDITIONS window, by specifying the interstitial components and by checking the Allow BCC FCC option.

Other windows related to the SCHEIL module have also be improved in the same fashion of normal TCW calculation.



TCW3: ExampleCalculation of second order transition line in Al-Fe



TCW3: Example

Plotting Partial Pressure of Gas Species Along Solubility Lines in the As-Ga system.

Calculation makes it possible to monitor the input gases to a process of depositing solid AsGa.



TCW3: Example

Lever ruleSCHEIC

SCHEIL

Scheil solidification with interstitial carbonAlloy:Fe- 5%Cr – 1%C – 2%V -8%W



DICTRA version 23

Using the TCCQ thermodynamic engine.New model for calculating diffusion under paraequilibrium conditionsImprovements in the model for treating cubic MC-carbides (especially for cases when the fraction of vacancies goes to zero in systems with interstitial species)Improved graphics



Simulation with paraequilibrium conditions

γαµ ii u=

∑∑∈∈

=si

iisi

ii uu γγαα µµ

α growing into γ

Conditions at interface:



Simulation with paraequilibrium conditions

Simulation of of the growth of ferrite into austenite in an Fe-2.2%Ni-0.0885%C alloy at 973 K. The result for local equilibrium at the phase interface (blue line) is compared with the paraequilibriumassumption (red line) and recent experimental data (symbols) from Hutchinson et al. (MMT A, 2004, in press).



TC Application Programming InterfacesNew Versions of:

TQ5 (Thermodynamic Calculation Interface, version 5.0)Written in FORTRANAvailable for UNIX dialects and for Windows.

TCAPI3 (Thermo-Calc Application Programming Interface, version 3.0) For Windows-GUI programmingWritten in C/C++Can be used with any modern language

(C/C++, Visual C, Visual Basic, Delphi, Java, Visual Java, etc.)Available for Windows and Linux environments

TC MATLAB® Toolbox v3Can be used with the MATLAB-specific language Available for Windows

All new versions are based on Thermo-Calc version Q



TQ version 5.0Using the TCCQ engine/kernel (DLL or lib/obj).Now subroutines added to retrieve Gibbs energy, partial derivative of Gibbs energy w.r.t. site fractions, and mobility data of a phase in an extremely optimized and speedy way:TQGMA, TQGMB, and TQGMC for getting Gibbs energy of a phase. TQGMDY for getting partial derivative of Gibbs energy w.r.t. site fractions.TQGMOB for getting mobility of a species in a phase.TQSTP for setting temperature and pressure in order to use TQGMC,

TQGMDY, and TQGMOB.TQSYF for setting site fractions in order to use TQGMB, TQGMC,

TQGMDY, and TQGMOB.TQGSSPI for getting index of a species in the defined system.TQCMOBA and TQCMOBB for checking if mobility data available.

Bugs associated TQGPD and TQREMC have been removed.Maximum number of equilibrium segments increased to 100.



TCAPI version 3.0

Using the TCCQ engine/kernel (DLL);The calling convention changed from “cdecl” to “stdcall”. The prefix “tc_” prepended to all functions and procedures.Certain supports for calling DICTRA added, and such functions are prepended by “dic_”.



TC MATLAB Toolbox version 3.0

Using the TCCQ engine/kernel (DLL), and conforming with TCAPI3.The prefix “tc_” prepended to all functions and procedures.Certain supports for calling DICTRA added, and such functions are prepended by “dic_”.



TC MATLAB Toolbox: Example

Direct optimization on composition profiles

Possibility to optimize higher order interactions

Access to a wider range of experimental information

From Lars Höglund, KTH & TCSAB

Documents

New Versions of Thermo-Calc & DICTRA => New Possibilitiesweb.access.rwth-aachen.de/THERMOCALC/proceedings/... · 2004-06-29 · Thermo-Calc Software Aachen 24th of June 2004 GIBBS_ENEGRY_SYSTEM