CALPHAD (CALCULATION OF PHASE DIAGRAMS): A COMPREHENSIVE GUIDE, 1
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Edited By N. Saunders, Thermotech Ltd, Surrey Technology Centre, 40 Occam Road, Surrey Research Park, Guildford, Surrey GU2 5YG, UK A.P. Miodownik, School of Mechanical and Materials Engineering, University of Surrey, Guildford, Surrey GU2 5XH, UK
Description This monograph acts as a benchmark to current achievements in the field of Computer Coupling of Phase Diagrams and Thermochemistry, often
called CALPHAD which is an acronym for Computer CALculation of PHAse Diagrams. It
also acts as a guide to both the basic background of the subject area and the cutting edge of the topic, combining comprehensive discussions
of the underlying physical principles of the CALPHAD method with detailed descriptions of their application to real complex multi-component
materials.
Approaches which combine both thermodynamic and kinetic models to interpret non-equilibrium phase transformations are also
reviewed.
Audience
For chemists, physicists, material scientists, graduate students and researchers.
Contents
Chapter headings and selected section headings: Series Preface. Preface. Foreword.
Introduction. History of CALPHAD.
Introduction. The early years. The intermediate years. The last decade. The current status of CALPHAD.
Basic Thermodynamics.
Introduction. The first law of thermodynamics. The second law of thermodynamics. The third law of thermodynamics. Thermodynamics and
chemical equilibrium. Solution phase thermodynamics. Thermodynamics of phase equilibria and some simple calculated phase diagrams.
Experimental
Determination of Thermodynamic Quantities and Phase Diagrams. Introduction. Experimental determination of thermodynamic quantities.
Experimental determination of phase diagrams.
Thermodynamic Models for Solution and Compound Phases. Introduction. Stoichiometric
compounds. Random substitutional models. Sublattice models. Ionic liquid models. Aqueous solutions.
Phase Stabilities.
Introduction. Thermochemical estimations. Ab Initio electron energy calculations. The behaviour of magnetic elements. The effect
of pressure. Determination of interaction coefficients for alloys and stability of counter-phases. Summary.
Ordering Models.
Introduction. General principles of ordering models. Features of various ordering models. Empirical routes. Role of lattice vibrations.
Integration of ordering into phase diagram calculations. Comments on the use of ordering treatments in CALPHAD calculations.
The
Role of Magnetic Gibbs Energy. Introduction. Derivation of the magnetic entropy. Derivation of magnetic enthalpy, Hmag.
Derivation of magnetic gibbs energy. The effect of alloying elements. The estimation of magnetic parameters. Multiple magnetic states.
Changes in phase equilibria directly attributable to Gmag. Interaction with external magnetic fields.
Computational
Methods. Introduction. Calculation of phase equilibria. Thermodynamic optimisation of phase diagrams.
The Application
of CALPHAD Methods. Introduction. Early CALPHAD applications. General background to multi-component calculations. Step-by-step
examples of multi-component calculations. Quantitative verification of calculated equilibria in multi-component alloys. Selected examples.
Summary.
Combining Thermodynamics and Kinetics. Introduction. The calculation of metastable equilibria. The direct coupling
of thermodynamics and kinetics.
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