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 200C, 100bar.2. Pandat2.1 IntroductionPandat software is an integrated computational tool developed on the basis of the CALPHAD (CALculation of PHAse Diagram) approach for multi-component phase diagram calculation and materials property simulation. It has a robust thermodynamic calculation engine, a friendly graphical user interface, and a flexible post-calculation table editing function which allows user to plot variety types of diagrams. The software is designed to create a working environment that allows variety of calculation modules be integrated in the same workspace. It currently includes three modules: PanPhaseDiagram (phase diagram and thermodynamic property calculation), PanPrecipitation (precipitation simulation) and PanOptimizer (property optimization). Other modules, such as PanDiffusion (diffusion simulation), can be easily integrated into the workspace for extended applications. The architecture of Pandat software is schematically shown in the Fig. 4.Fig. 4 The architecture of Pandat software2.2 DatabaseThermodynamics DatabasesThermodynamic calculations require a thermodynamic database for the material system of interest. Thermodynamic databases of multi-component systems have been developed by a team of experts for a variety of commercial alloys. PanAluminum: thermodynamic database for multi-component aluminum-rich casting and wrought alloys. PanCobalt: thermodynamic database for multi-component Cobalt-based alloys. PanIron: thermodynamic database for multi-component iron-based alloys. PanMagnesium: thermodynamic database for multi-component magnesium-based alloys.PanMolybdenum: thermodynamic database for multi-component molybdenum-based alloys. PanNiobium: Thermodynamic database for multi-component niobium-based alloys. PanNickel: Thermodynamic database for multi-component nickel-based alloys. PanTitanium: Thermodynamic database for multi-component titanium-based alloys. PanBMG: Thermodynamic database for Bulk Metallic Glass (BMG) of the Zr-Al-Cu-Ni-Si-Ti system. ADAMIS Solder Database: Thermodynamic database for multi-component micro-soldering alloy systems (Pb-containing/Pb-free). MDT Copper: Thermodynamic database for multi-component copper-rich alloys.Mobility DatabasesIn addition to the thermodynamic databases. We have also developed mobility databases for the simulation of diffusion-controlled kinetic processes, such as solidification, precipitation, homogenization of alloys, recrystallization and protective coatings. PanAluminum_MB: mobility database for the liquid and Fcc_A1 phases of aluminum alloys. PanIron_MB: mobility database for the austenite (Fcc_A1), ferrite (Bcc_A2) and liquid phases of iron-rich alloys. PanNickel_MB: mobility database for the (Fcc_A1), (L12), Bcc_A2, B2 and liquid phases of nickel-based superalloys. PanTitanium_MB: mobility database for the (Hcp_A3), (Bcc_A2) and liquid phases of titanium-based superalloys.2.3 CapabilityPanPhaseDiagram: Calculation of phase equilibria and thermodynamic properties Stable and metastable phase equilibria Phase stability, phase amount and phase composition Solidification simulation by Scheil model and Lever rule Phase transformation temperature, such as liquidus, solidus, and solvus Chemical driving force Thermodynamic property, such as activity, enthalpy, heat capacityPanPrecipitation: Simulation of precipitation kinetics during heat treatment process Concurrent nucleation, growth/dissolution, and coarsening of precipitates Temporal evolution of average particle size and number density Temporal evolution of particle size distribution Temporal evolution of volume fraction and composition of precipitatesPan Optimizer: Optimization of model parameters Thermodynamic model parameter optimization Kinetic model parameter optimization2.4 ApplicationsPanPhaseDiagram T-x phase diagram of a binary system Isothermal and isoplethal sections, and liquidus projection of a ternary system Two-dimensional section of liquidus surface of a higher-order (n4) system Thermodynamic properties Phase properties Special properties Solidification path and heat evolution simulation using the Scheil and Lever-rule models Phase diagram of a system involving gas species Para-equilibrium Thermophysical and kinetic propertiesPanOptimizer Rough Search Normal OptimizationPanPrecipitation Precipitation Simulation2.5 Examples1. Customized T-x phase diagram Fig. 5 T-x phase diagram of Nb-Si system2. Calculated isothermal section of phase diagram Fig. 6 Calculated isothermal section of Nb-Ti-Si at 1500C3. Calculated phase diagram compared with experimental data after the normal optimizationFig. 7 Calculated Al-Zn phase diagram compared with experimental data after the normal optimization3. FactSage3.1 IntroductionFactSage, one of the largest fully integrated database computing systems in chemical thermodynamics in the world, was introduced in 2001 and is the fusion of the FACT-Win/F*A*C*T and ChemSage/SOLGASMIX thermochemical packages. FactSage is the result of over 20 years of collaborative efforts between Thermfact/CRCT (Montreal, Canada) and GTT-Technologies (Aachen, Germany) The FactSage package consists of a series of information, database, calculation and manipulation modules that access various pure substances and solution databases. Users have access to databases of thermodynamic data for thousands of compounds as well as to evaluated and optimized databases for hundreds of solutions of metals, liquid and solid oxide solutions, mattes, molten and solid salt solutions, aqueous solutions, etc. FactSage can also access the databases for alloy solutions developed by the international SGTE Group, and the databases for steels, light metal alloys and other alloy systems developed by The Spencer Group, GTT-Technologies and the CRCT. 3.2 DatabaseThe Fact and FactSage databases are the largest set of evaluated and optimized thermodynamic databases for inorganic systems in the world. The solution databases (for solutions of oxides, salts, metals, etc.) have all been developed by evaluation and “optimization” of data from the primary literature. FactSage accesses both “solution” databases and pure compound databases. The former contain the optimized parameters for solution phases. The latter contain the properties of stoichiometric compounds, either obtained from optimizations or taken from standard compilations.Compound Databases: FactPS - FACT pure substances database (formerly FACT53) SGPS - SGTE pure substances database FTDemo - FACT slide show demonstration databaseCoupled Compound & Solution Databases : FToxid - oxide database for slags, glasses, ceramics, refractories FTsalt - salt database FThall - Hall aluminum database FThelg - aqueous (Helgeson) database FTmisc - miscellaneous database for sulfides, alloys, etc. FTpulp - pulp and paper database (also for corrosion and combustion) FTfrtz - fertilizer database (also for explosives) FTOxCN - oxycarbonitride high temperature database FTlite - light metal database (formerly FSlite) FScopp - copper alloy database FSlead - lead alloy database FSstel - steel database FSupsi - ultrapure silicon database SGnobl - noble metal database (formerly FSnobl) SGnucl - nuclear database SGTE(2011) - alloy database (formerly SGTE (2007) SGsold - solders database BINARY - (2004) free alloy database3.3 CapabilityThe group of modules is the heart of FactSage. One can interact with the software and databases in a variety of ways and calculate and display thermochemical equilibria and phase diagrams in a multitude of formats.Reaction, Predom and EpH ModulesThe Reaction module calculates changes in extensive thermochemical properties (H, G, V, S, Cp, A) for a single species, a mixture of species or for a chemical reaction. With the Predom module one can calculate and plot isothermal predominance area diagrams for one-, two- or three-metal systems using data retrieved from the compound databases. The EpH module is similar to the Predom module and permits one to generate Eh vs pH (Pourbaix) diagrams for one-, two or threemetal systems using data retrieved from the compound databases.Equilib ModuleThe Equilib module is the Gibbs energy minimization workhorse of FactSage. It calculates the concentrations of chemical species when specified elements or compounds react or partially react to reach a state of chemical equilibrium.OptiSage ModuleThe OptiSage module applies the CalPhad approach to couple thermodynamics with phase diagram and other experimental data.Phase Diagram and Figure ModulesThe Phase Diagram module is a generalized module that permits one to calculate, plot and edit unary, binary, ternary and multicomponent phase diagram sections where the axes can be various combinations of T, P, V, composition, activity, chemical potential, etc. The resulting phase diagram is automatically plotted by the Figure module.3.4 ApplicationsWith FactSage you can calculate the conditions for multiphase, multicomponent equilibria, with a wide variety of tabular and graphical output modes, under a large range of constraints. For example, general N-component phase diagram sections can be easily generated with a wide choice of axis variables; matte/metal/slag/gas/solid equilibria can be accurately calculated, tabulated and plotted for industrial systems; multicomponent predominance and EpH diagrams can be readily produced; the course of equilibrium or non-equilibrium solidification can be followed; complex heat balances can be computed; and so on.3.5 Examples1. Fe-Cr-S2-O2 system. Fig. 8 Two-metal log10P(S2) versus log10P(O2) predominance area diagram at 1000oC where mole Fe/Cr = 12. Gibbs ternary polythermal projection. (a)(b)Fig. 9 Al-Mg-Sr Gibbs ternary polythermal projection: (a) Gibbs triangle thermographic display of the calculated liquidus surface and list of the 4-phase intersection points; (b) XSr versus XAl thermographic display of the calculated liquidus surface.3. Reciprocal polythermal projection of the liquidus surfaceFig. 10 (LiCl)2-(LiF)2-CaF2-CaCl2 reciprocal polythermal projection of the liquidus surface4. JMatPro4.1 IntroductionJMatPro is a simulation software which calculates a wide range of materials properties for alloys and is particularly aimed at multi-components alloys used in industrial practice. JMatPro has been designed so that it can be used by any engineer or scientist that requires materials properties as part of their everyday work. To this end, we take great care in the following points: extensive validation of the models to ensure sound predictions of the properties. fast and robust calculations. ease of use due to an intuitive user interface. extensive on-line help facility. powerful data management interface in order to browse through calculated properties. high level of user preferences settings.4.2 DatabaseThe various material types currently available in JMatPro are: Aluminium alloys Magnesium alloys Fe alloys- General steels- Stainless steels- Cast iron Titanium alloys Nickel alloys Cobalt alloys Zirconium alloys Solder alloys4.3 CapabilityJMatPro is able to make calculations for: Stable and metastable phase equilibrium Solidification behaviour and properties Mechanical properties Thermo-physical and physical properties Phase transformations Chemical properties4.4 ApplicationsJMatPro boasts a very impressive list of properties which can be calculated:Stable and metastable phase equilibria calculations Temperature stepping calculations Concentration stepping calculations Metastable phase calculationsSolidification calculations Solification calculation based on a modified Scheil-Gulliver model to include fast C and N diffusion in steels and solid-state transformations. Thermo-physical and physical properties during solidif