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Thermodynamic Simulations Using Thermo-Calc, DICTRA, and TC-PRISMA Software

Explore the functionality and examples of Thermo-Calc, DICTRA, and TC-PRISMA for thermodynamic simulations in materials engineering. Learn how to calculate phase equilibria, amounts of phases, transformation temperatures, and more. Dive into Fe-C binary phase diagrams, multicomponent systems, diffusion-controlled transformations, and nucleation processes. Witness the impact of cooling rates on interstitial atoms and carbides in steel matrices. Discover the power of these software tools in advancing materials research.

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Thermodynamic Simulations Using Thermo-Calc, DICTRA, and TC-PRISMA Software

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  1. THERMODYNAMIC SIMULATIONS USING THERMO-CALC, DICTRA AND TC-PRISMA SOFTWARE Timo Juuti Materiaalitekniikan Laboratorio / Timo Juuti

  2. CONTENTS • INTRODUCTION • THERMO-CALC FUNCTIONALITY + EXAMPLES • DICTRA FUNCTIONALITY + EXAMPLES • TC-PRISMA FUNCTIONALITY + EXAMPLES • SIMULATION USING BOTH TC AND PRISMA Materiaalitekniikan Laboratorio / Timo Juuti

  3. Thermo-Calc at Materials Engineering Laboratory SOFTWARE • Thermo-Calc Windows (TCW) • DICTRA • TC-PRISMA • TQ Software Development Kit DATABASES • TCFE: TCS Steels / Fe-alloys • SSUB: SGTE Substances • SSOL: SGTE Solutions • SLAG: TCS Fe-containing slag • TCOX: TCS Oxide solution • NOX: NPL Oxide solutions • MOBFE: TCS Fe-alloys mobility • MOB: TCS Alloys mobility Materiaalitekniikan Laboratorio / Timo Juuti

  4. Thermo-calc functionality • Calculations of multicomponent thermodynamics and phase diagrams • Calculations based on thermodynamic database CAN BE USED TO CALCULATE: • Stable and meta-stable heterogeneous phase equilibria • Amounts of phases and their compositions • Thermochemical data such as enthalpies, heat capacity and activities • Transformation temperatures, such as liquidus and solidus • Driving force for phase transformations • Phase diagrams (binary, ternary and multi-component) • Solidification applying the Scheil-Gulliver model • Thermodynamic properties of chemical reactions 19.12.2013 Materiaalitekniikan Laboratorio / Timo Juuti

  5. Thermo-calc EXAMPLES Fe-C binary phase diagram Phase Diagrams for multicomponent systems Ternary Phase diagrams 19.12.2013 Materiaalitekniikan Laboratorio / Timo Juuti

  6. Dictra FUNCTIONALITY • DIffusionControlled TRAnsformationsin multi-component alloy systems • Linking fundamental models to thermodynamic and kinetic data • Same databases as with Thermo-Calc • One dimensional simulations, with 3 geometries CAN BE USED TO CALCULATE: • Microsegregation during solidification • Homogenization of alloys • Growth / Dissolution of carbides, nitrides and intermetallic phases • Coarsening of precipitate phases • Austenite to ferrite transformations • Carburization and Decarburizationa of steel Materiaalitekniikan Laboratorio / Timo Juuti

  7. Dictra EXAMPLES Dissolution of carbides Darken experiment (joint of two steels with initially similar C content but different Si content. Si increases C activity causing carbon to diffuse to the right. Discontinuity in C is seen at the gradient in silicon content) Materiaalitekniikan Laboratorio / Timo Juuti

  8. Prisma FUNCTIONALITY • Treats concurrent nucleation, growth / dissolution, and coarsening under arbitrary heat treatment conditions • Multi-component & Multi-phase system! • Uses Langer-Schwartz theory and Kampmann-Wagner numerical approach • OUTPUT • Particle size distribution • Number density • Average particle radius • Volume fraction • Matrix composition • Precipitate composition • Nucleation rate • Critical radius • TTP diagrams • INPUT • Composition • Temperature • Simulation time • Thermodynamic Data • Kinetic data • Property data (int.energy, volume etc.) • Nucleation sites and related microstructure information TC-PRISMA Materiaalitekniikan Laboratorio / Timo Juuti TIEDEKUNTA TIEDEKUNTA / osasto osasto osaston osasto / Etuniminen Sukuniminen-Sukuniminen

  9. TC-PRISMA EXAMPLES Volume fraction vs time TTP curve Materiaalitekniikan Laboratorio / Timo Juuti TIEDEKUNTA TIEDEKUNTA / osasto osasto osaston osasto / Etuniminen Sukuniminen-Sukuniminen

  10. CASE EXAMPLE Calculation to observe the effect of different cooling rates (15 °C/s…90 °C/s) to the amount of free interstitial atoms in the matrix on ferritic stainless steel. Thermo-Calc Materiaalitekniikan Laboratorio / Timo Juuti TIEDEKUNTA TIEDEKUNTA / osasto osasto osaston osasto / Etuniminen Sukuniminen-Sukuniminen

  11. CASE EXAMPLE 15 °C / s • Volume fraction of M23C6 –carbides after different cooling rates from 925 °C. • Faster cooling leads to more free carbon in matrix • Discontinuous yielding / dynamic strain aging etc. 30 °C/ s 45 °C/s 90 °C/s Materiaalitekniikan Laboratorio / Timo Juuti TIEDEKUNTA TIEDEKUNTA / osasto osasto osaston osasto / Etuniminen Sukuniminen-Sukuniminen

  12. THANK YOU Timo Juuti Materiaalitekniikan Laboratorio / Timo Juuti

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