Simulations of spinodal decomposition in an Fe-36 wt%Cr alloy at 773 K are performed by solving the non -linear Cahn-Hilliard equation, and the results are compared with atom probe tomography measurements. The influence of gradient energy coefficient, atomic mobilities and initial structure on the kinetics of spinodal decomposition is studied. It is shown that a proper initial structure, accounting for the thermal history above the miscibility gap, is crucial and enables predictive simulations of spinodal decomposition in Fe-Cr alloys.

The major tools used in applying computational thermodynamics to various problems in materials science are briefly presented and several practical examples are given as illustrations. Solutions to industrial problems, pertaining to the processing of and microstructure development in several different materials, are shown with answers given in graphical form. Solutions to kinetic problems linked with diffusion are also treated. The last section is devoted to the problem of interfacing between thermodynamic computations and applications oriented software.

Pure titanium has an HCP structure and lacks mechanical properties for many industrial purposes. The BCC phase of Ti is required to make alloys with increased strength compared to pure Ti. Iron is the most potent element for stabilising the BCC phase. However, the addition of Fe to Ti causes segregation issues during solidification, which can be avoided by diffusion-driven solid-state alloying. To predict the diffusion kinetics, the interaction mobility parameters of Ti and Fe in the disordered BCC phase of Ti are necessary. In this work, these parameters are optimised based on new experimental data from Ti-Fe diffusion couples produced by the Field Assisted Sintering Technology (FAST). Diffusion couples were held at 1173K and 1273K for one hour. High-resolution Fe concentration profiles are obtained from Electron Probe Micro Analyser (EPMA). Ternary mobility interaction parameters are assessed based on binary endmembers with a DICTRA sub-module, and results are compared to earlier assessments of mobilities of the disordered BCC TiFe system.

The environmental degradation of materials at high temperatures limits the useful life of different industrial components and hinders the development of more economical and environmentally friendly processes for the energy production. Despite the importance of this phenomena, a model to predict lifetime of materials that degrade due to high-temperature corrosion has up till now been lacking due to limitations of the computational possibilities and the complex nature of oxidation. In the present work we develop some strategies to model high-temperature corrosion in Fe-based alloys using the Calphad (Calculation of Phase Diagrams) approach. It is proposed that kinetic-based simulations for oxidation of Al and Cr can accurately represent the lifetime of the protective layers in FeCrAl and FeCr alloys at different temperatures in air. The oxide systems are in addition investigated by equilibrium calculations. The corrosion mechanisms of FeCr and FeCrAl alloys are discussed based on theoretical and experimental knowledge.

As a step in the further development of models and databases to support design of new steels, i.e., the steel genome, the growth of bainitic ferrite plates is accounted for by a thermodynamic and kinetic approach. The thermodynamic aspects are represented by CALPHAD databases and a Gibbs energy barrier for growth B-m. Experimental information on ferrite-plate growth rates for a number of Fe-C alloys, some of high-purity, are analyzed in terms of a modified Zener-Hillert model and the barrier as well as some kinetic parameters are evaluated. It is found that the barrier varies in a smooth way with carbon content and lengthening rate. In order to improve the agreement with the experimental information it was necessary to adjust the diffusion coefficient of carbon in austenite at low temperatures. It is concluded that the representation of the experimental data is satisfactory.

Many empirical equations of the variation of the critical temperature with alloy content of the start of bainite formation in steels are available. They are often obtained by regression analysis of measured values for a large number of alloyed steels, usually with several alloying elements. However, such equations differ considerably, especially when applied to pure Fe-C alloys, which results in large differences between reported effects of individual alloying elements since they have not been based on the Fe-C system as a reference. Apparently, for the first time, an empirical equation is now derived by starting with information from Fe-C alloys and low alloy steels and then adding the effect of each alloying element separately, using information from ternary Fe-C-M alloys. Sets of information from the same alloy content but different carbon contents proved particularly useful. Lines connecting such points are regarded as B-S lines for the respective alloy content and the effect of alloying elements was evaluated from their distance from the B-S line for Fe-C alloys. Only under this condition can coefficients for alloying elements be expected to represent the physical effect of the elements. The resulting equation was tested with about 600 experimental B-S temperatures.

An empirical equation for predicting bainite start temperatures of steels was recently derived by starting from binary Fe-C alloys and continuing with ternary Fe-C-M alloys. This result is now illustrated with a family of B-S lines in a T,C diagram for a series of constant Mn contents. The critical driving force for the formation of ferrite is calculated for diffusionless or diffusional processes, and these quantities are used as dependent variables with carbon content or temperature as independent variables. Negative critical driving forces are predicted for a diffusionless process in binary Fe-C alloys, showing that this process cannot apply to the formation of bainite. The critical driving force for a diffusional process increases strongly with decreasing temperature and increasing carbon content. Mn and Ni, contrary to Cr, Mo and Si, have remarkably small effects on this critical driving force. The results are discussed by imagining that the magnitude of the critical driving force is governed by the height of an energy barrier that must be surmounted during growth. It is modeled as completely determined by the alloy composition. It is represented with an equation evaluated by fitting to the recent empirical equation and describing the carbon dependence of the barrier.

The Cahn–Hilliard equation is solved with thermodynamic and kinetic input, using the Thermo-Calc and DICTRA software packages rather than simpler models e.g. regular solution. A concentration dependent expression for the gradient energy coefficient is introduced and its effect on simulated decomposition is discussed. Simulations were carried out in 2D and 3D using the FiPy software package modified for non-linear problems.

As part of an ongoing development of third-generation advanced high-strength steels with acceptable cost, austenite reversion treatment of medium Mn steels becomes attractive because it can give rise to a microstructure of fine mixture of ferrite and austenite, leading to both high strength and large elongation. The growth of austenite during intercritical annealing is crucial for the final properties, primarily because it determines the fraction, composition, and phase stability of austenite. In the present work, the growth of austenite from as-quenched lath martensite in medium Mn steels has been simulated using the DICTRA software package. Cementite is added into the simulations based on experimental observations. Two types of systems (cells) are used, representing, respectively, (1) austenite and cementite forming apart from each other, and (2) austenite forming on the cementite/martensite interface. An interfacial dissipation energy has also been added to take into account a finite interface mobility. The simulations using the first type of setup with an addition of interfacial dissipation energy are able to reproduce the observed austenite growth in medium Mn steels reasonably well.

Phase-field modeling is used to simulate the formation of sigma phase in a model alloy mimicking a commercial super duplex stainless steel (SDSS) alloy, in order to study precipitation and growth of sigma phase under linear continuous cooling. The so-called Warren-Boettinger-McFadden (WBM) model is used to build the basis of the multiphase and multicomponent phase-field model. The thermodynamic inconsistency at the multiple junctions associated with the multiphase formulation of the WBM model is resolved by means of a numerical Cut-off algorithm. To make realistic simulations, all the kinetic and the thermodynamic quantities are derived from the CALPHAD databases at each numerical time step, using Thermo-Calc and TQ-Interface. The credibility of the phase-field model is verified by comparing the results from the phase-field simulations with the corresponding DICTRA simulations and also with the empirical data. 2D phase-field simulations are performed for three different cooling rates in two different initial microstructures. A simple model for the nucleation of sigma phase is also implemented in the first case. Simulation results show that the precipitation of sigma phase is characterized by the accumulation of Cr and Mo at the austenite-ferrite and the ferrite-ferrite boundaries. Moreover, it is observed that a slow cooling rate promotes the growth of sigma phase, while a higher cooling rate restricts it, eventually preserving the duplex structure in the SDSS alloy. Results from the phase-field simulations are also compared quantitatively with the experiments, performed on a commercial 2507 SDSS alloy. It is found that overall, the predicted morphological features of the transformation and the composition profiles show good conformity with the empirical data.