New Functionalities of Thermo-Calc and DICTRA

Transcription

1 New Functionalities of Thermo-Calc and DICTRA Qing Chen AB June 16-17, 2005 Aachen

2 Outline Introduction Thermo-Calc Classic, TCC Thermo-Calc for Windows, TCW DICTRA Thermo-Calc Application Programming Interfaces Databases

3 History of Thermo-Calc First version of Thermo-Calc was created in First sale was made in First sale of DICTRA somewhat later in 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.

4 History of Thermo-Calc 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)

5 History of Thermo-Calc In 1997 it was realised that the department was not suited to be the base of a sizable software operation and the foundation created the company: AB to take care of software maintenance, development and distribution. The foundation benefits from royalty payments which are used for grants to young researchers and to support of various projects in the filed of computational thermodynamics.

6 Business idea: The Company Develop and sell leading software and databases as well as simulation competence in areas where thermodynamics and kinetics are of essential importance. Location Located in Stockholm, Sweden Representation around the world People >10 people working at Owners STT 80% Private investors 20%

7 Thermo-Calc Classic, version Q update Precise calculation of user-defined derivatives with respect to composition. Paraequilibrium with more than one interstitial elements now possible. Append more than one data file in plotting Print-PS and Dump-PNG menu in graphic window Append database possible in Define-Material, Define-Diagram, and Scheil simulation

8 Thermo-Calc Classic, Version R Automatic detection of miscibility gaps. Global minimization New models Einstein-Gruneisen model Generalized two-state model Pressure-dependence model Ternary module auto-adding isothermal lines Pourbaix module Release scheduled for January 1st 2006.

9 TCW4 Improved GUI design and graphics Application modules for Calculation of liquidus surface Para-equilibrium diagrams Pourbaix diagrams Release scheduled for January 1st 2006.

10 DICTRA version 24 Diffusion in ionic and stoichiometric phases Nucleation model Solute drag model Release scheduled for January 1st 2006.

11 TQ version 6.0 Thermodynamic and kinetic database handling, i.e. reading.tdb files Para-equilibrium calculation. Subroutines for calculating the driving force for nucleation and phase equilibrium at phase interfaces under paraequilibrium conditions Subroutines for calculating 2 nd derivatives of Gm and so-called thermodynamic factors Release scheduled for January 1st 2006

12 New Databases Hard Materials Database from CCT - Current system: Co-W-C-Ta-Ti-Nb - Includes molar volume data Steel Databases from CCT - Includes molar volume data TCFE4 - Molar volume and bulk modulus

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