MTDATA – Phase Diagram Software from the National Physical Laboratory









SGTE Casebook

The new version of the SGTE Casebook has now been published including a number of contributions from NPL. The first edition of the book was published in 1996 and showed how thermodynamic calculations can be used as a basic tool in the development and optimisation of materials and processes of many different types. Since then the field of 'computational chemistry' has exploded as the reliability and scope of commercial databases have grown, as software packages have been developed to cover kinetic considerations and as more scientists have been acquainted with the potential that the field offers for understanding and modelling industrial and environmental processes. The examples covered in this much expanded book are, to a large extent, real case studies dealt with by members of SGTE and their collaborators in the course of their work.

Applications covered by the book include the analysis of hot salt and other types of high temperature corrosion, understanding the loss of corrosion resistance in stainless and other types of steel, the processing of steels, as well as the use of thermodynamics to improve the functionality of materials for microelectronics and lighting applications, and in the analysis of nucelar safety issues. New case studies also illustrate applications to kinetically-controlled processes such as the solidification and heat treatment of alloys as well as the production of silicon and titanium oxide pigment.

Part I: Theoretical background

·         Basic thermochemical relationships

·         Models and data

·         Phase diagrams

·         Summarising mathematical relationships between the Gibbs energy and other thermodynamic information


Part II: Applications in material science and processes

·         Hot salt corrosion of superalloys

·         Computer-assisted development of high-speed steels

·         Using calculated phase diagrams in the selection of the composition of cemented WC tools with a Co–Fe–Ni binder phase

·         Prediction of loss of corrosion resistance in austenitic stainless steels

·         Prediction of a quasiternary section of a quaternary phase diagram

·         Hot isostatic pressing of Al–Ni alloys

·         Thermodynamics in microelectronics

·         Calculation of the phase diagrams of the MgO–FeO–Al2O3–SiO2 system at high pressures and temperatures: application to the mineral structure of the earth’s mantle transition zone

·         Calculation of the concentration of iron and copper ions in aqueous sulphuric acid solutions as functions of the electrode potential

·         Thermochemical conditions for the production of low-carbon stainless steels

·         Interpretation of complex thermochemical phenomena in severe nuclear accidents using a thermodynamic approach

·         Nuclide distribution between steelmaking phases upon melting of sealed radioactive sources hidden in scrap

·         Pyrometallurgy of copper–nickel–iron sulphide ores: the calculation of the distribution of components between matte, slag, alloy and gas phases

·         High-temperature corrosion of SiC in hydrogen–oxygen environments

·         The carbon potential during the heat treatment of steel

·         Preventing clogging in a continuous casting process

·         Evaluation of the EMF from a potential phase diagram for a quaternary system

·         Application of the phase rule to the equilibria in the system Ca–C–O

·         Thermodynamic prediction of the risk of hot corrosion in gas turbines

·         The potential use of thermodynamic calculations for the prediction of metastable phase ranges resulting from mechanical alloying

·         Adiabatic and quasi-adiabatic transformations

·         Inclusion cleanness in calcium-treated steel grades

·         Heat balances and CP-calculations

·         The industrial glass-melting process

·         Relevance of thermodynamic key data for the development of high-temperature gas discharge light sources

·         The prediction of mercury vapour pressures above amalgams for use in fluorescent lamps

·         Modelling cements in an aqueous environment at elevated temperatures


Part III: Process modelling–theoretical background

·         Introduction

·         The Gulliver–Scheil method for the calculation of solidification paths

·         Diffusion in multicomponent phases

·         Simulation of dynamic and steady-state processes

·         Setting kinetic controls for complex equilibrium calculations


Part IV: Process modelling–application cases

·         Calculations of solidification paths for multicomponent systems

·         Multicomponent diffusion in compound steel

·         Melting of a tool steel

·         Microstructure of a five-component Ni-base model alloy: experiments and simulation

·         Production of metallurgical-grade silicon in an electric arc furnace

·         Computational phase studies in commercial aluminium and magnesium alloys

·         Non-equilibrium modelling for the Linz–Donawitz converter

·         Modelling TiO2 production by explicit use of reaction kinetics

·         Thermodynamic modelling of processes during hot corrosion of heat exchanger components