Thermodynamic modelling of the Cr–Fe–Ni–O system

There is a need to describe the influence of oxygen on high alloyed steels, both regarding oxidation processes – as in the formation of oxide layers – and regarding steel/slag processes in a metallurgical context. As a first step and in order to be able to perform calculations and simulations on these different processes, the thermodynamic properties need to be described, as done for the Cr–Fe–Ni–O system. Previous attempts to describe this system has resulted in an inconsistent description, more specifically concerning the spinel phase. The aim of the present study is to obtain a consistent thermodynamic database for the Cr–Fe–Ni–O system with an emphasis on the modelling of the spinel phase. The solid phases are described using the compound energy formalism and the metallic and ionized liquid is modelled using the ionic two-sublattice model. A complete list of all binary and higher order parameters is included

A thermodynamic database for simulation of CMAS and TBC interactions

A thermodynamic database has been developed for calculating thermochemical interaction of thermal barrier coatings, namely 7YSZ (yttria partially stabilized zirconia), with CaO-MgO-Al2O3-SiO2 (CMAS) deposits. CaO-MgO-Al2O3-SiO2-Y2O3-ZrO2 is thus the core system for understanding and modeling of processes occurring between CMAS and TBC. A good thermodynamic description of all phases in the system is essential in modeling related to materials design and process optimization. An efficient technique used to obtain a self-consistent thermodynamic database is called the CALPHAD method [1], where the Gibbs energy of each phase is described with a mathematical model. The Gibbs energy of the total system is then minimized with respect to temperature and composition in order to predict the most stable phases under equilibrium conditions. In this work Y2O3-ZrO2 was incorporated into an existing description [2] of the CaO-MgO-Al2O3-SiO2 system. Many pseudo-binaries and ternaries are assessed within the CaO-MgO-Al2O3-SiO2-Y2O3-ZrO2 system. Two examples on calculated phase diagrams are shown below. The compound energy formalism [3] is used to model solid oxide solutions such as spinels, monoxide, corundum, zirconia, yttria etc. The ionic two-sublattice liquid model [4,5] is used to model molten slags

Strategies for High-Temperature Corrosion Simulations of Fe-Based Alloys Using the Calphad Approach: Part I

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

Thermodynamic description of the Fe-C-Cr-Mn-Ni-O system

The Fe-C-Cr-Mn-Ni-O system is of fundamental importance when describing the influence of oxygen on high alloyed steels. Both solid and liquid phases are of great interest: The solid phases regarding oxidation processes like the formation of oxide layers, inner oxidation, sintering processes and high temperature corrosion. The liquid phase is of interest concerning the interaction between steel and its slag in a metallurgical context. In this thesis the thermodynamic properties of this system is described using the Calphad technique. The main idea of the Calphad technique is to describe the Gibbs energy of all phases in the system as a function of temperature, pressure and composition using appropriate thermodynamic models. When thermodynamic descriptions of all phases taking part in the system are modelled and described in a database, the equilibrium state could be calculated with a software that minimizes the total Gibbs energy. Models within the compound energy formalism are used for all solution phases, among them the ionic two-sublattice liquid model, to describe both the metallic and oxide melts. All simple spinels (Cr3O4, FeCr2O4, Fe3O4, FeMn2O4, Mn3O4, MnCr2O4, NiCr2O4, NiFe2O4, NiMn2O4) within this system are described using a four-sublattice model. In this thesis several binary and ternary systems have been assessed or partly reassessed. The Fe-C-Cr-Mn-Ni-O database achieved can be used with an appropriate thermodynamic software to calculate thermodynamic properties, equilibrium states and phase diagrams. In general, the agreement between calculated and experimental values is good.QC 2010072

Studies of Steel/Slag Equilibria using Computational Thermodynamics

The main focus in the present work concerns calculations on steel/slag equilibria. Thermodynamic software and databases are now powerful and accurate enough to give reliable results when applied to complex metallurgical processes. One example is the decarburization process of high alloyed steels. It is shown that using advanced thermodynamic models, without a complicated kinetic description of the system, reasonable agreement with experimental data is obtained. The calculations are performed using the Thermo-Calc software. Within this work a Java interface for Thermo-Calc has been implemented. Java gives graphical possibilities and a graphical interface has been created that facilitates calculations that involve both metallic phases as well as oxides and make them feasible also for an industrial user.QC 2010111