Thermodynamic_Calculation_Software.docx

Introduction of Thermodynamic Calculation Software1. Thermo-Calc1.1 IntroductionThermo-Calc has over the past 30 years gained a world-wide reputation as the best and most powerful software package for thermodynamic calculations. Thermo-Calc series of software have been developed originally at the Department of Materials Science and Engineering of KTH (Royal Institute of Technology), Stockholm, Sweden, and since 1997 further by the company Thermo-Calc Software (TCS). They are the results of more than 35 years and 150 man-years R&D and many national/international collaborations through various R&D projects. The main products include:Thermo-Calc (including classic version TCC and windows version TCW), focusing on thermodynamics based upon a powerful Gibbs Energy MinimizerDICTRA (for Diffusion-Controlled phase TRAnsformation), focusing on kineticsTC-PRISMA, focusing on nucleation, growth/dissolution and coarseningMICRESS (the MICRostructure Evolution Simulation Software), focusing on the calculation of microstructure formation based on the multiphase-field conceptSoftware Development Kits (including TQ-Interface, TC-API and TC-Toolbox for MATLAB), focusing on secondary development by different users1.2 Database• Steels and Fe-alloys• Nickel-based superalloys• Magnesium-based alloys• Solder alloys• Noble metal alloys• Slag, molten salts, oxides and ionic solutions• Aqueous solutions• Nuclear materials• Minerals• Databases from Thermotech Ltd1.3 CapabilityThermo-Calc is widely used for a variety of calculations including calculating:• 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 reactions1.4 ApplicationsAlloy development• Considering the chemical variation of the alloy on the phases that form, the amounts and compositions of those phases and the phase transformation temperatures.• Pre-screening large numbers of potential candidate compositions to guide experiments.• Optimizing heat treat schedules for the alloy to balance properties, such as the formation of strengthening precipitates versus corrosion resistance, as one example.Metallurgical extraction• Modelling interaction between slag and liquid metal and prediction of inclusion formation, partition coefficients, solidus and liquidus temperatures, etc.• Performing relevant heat, mass and thermodynamic calculations for the extraction of base metals• Calculation of predominance area diagrams (for example, Fe-H2O system)Forging/Rolling• Determining the heating temperature required prior to forging to solutionise the alloy and the re-heating temperature for final forging or rolling.• Predicting formation of precipitate phases within an alloy as a function of composition and temperature, along with the amounts of those phases and their compositions.• Plotting multicomponent phase diagrams for alloys that allow a quick overview of optimal regions for a heat treat process.Heat-treatment• Calculate furnace gas chemistry based on composition, temperature and pressure, along with activity coefficients (such as activity of carbon, nitrogen, etc.) in the gas.• Predict formation of precipitate phases within an alloy as a function of composition and temperature, along with the amounts of those phases and their compositions.• Plot multicomponent phase diagrams, including Lehrer diagrams, for alloys that allow a quick overview of optimal regions for a heat treat process.Joining/Welding• Liquid – gas, liquid – slag equilibrium• Liquid-solid interactions• Prediction of heat affected zone grain boundary liquation• Predicting thermodynamic properties such as heat evolved, specific heat latent heat during solidification that can be used as input parameters to welding simulation models.• Modeling thermodynamic and phase equilibria of solders, including the potential to form intermetallic compounds1.5 Examples1. The phase diagram of multi-component alloysFig.1 The phase diagram of a tool steel (Fe-4Cr-5Mo-8W-2V-0.3Mn-0.3Si-C(wt.%))2. Temperature as a function of solid fraction Fig.2 Temperature as a function of solid fraction of an alloy (Fe-3.9Cr-0.36Ni-0.3Si-0.32Mn-4.9Mo-0.3Co-0.1Cu-6.1W-1.9V-0.88C (wt.%)) during non-equilibrium solidification3. The Pourbaix diagram Fig. 3 The Pourbaix diagram of the reaction of 0.001mol Fe-alloy (Fe-5Cr-5Ni mol.%) and 1kg water (containing 3mol NaCl) under the condition of 200°C, 100bar.2. Pandat2.1 IntroductionPandat software is an integrated computational tool developed on the basis of the CALPHAD (CALculation of PHAse Diagram) ap。