Elsevier S & T

CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide: A Comprehensive Guide

Saunders, N.; Miodownik, A.P.

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Table of contents
  • Contentsv
  • Series prefacexiv
  • Prefacexv
  • Forewordxvi
  • CHAPTER 1. INTRODUCTION1
  • CHAPTER 2. History of CALPHAD7
  • 2.1. Introduction7
  • 2.2. The Early Years7
  • 2.3. The Intermediate Years14
  • 2.4. The Last Decade21
  • 2.5. The Current Status of CALPHAD24
  • References26
  • CHAPTER 3. BASIC THERMODYNAMICS33
  • 3.1. Introduction33
  • 3.2. The First Law of Thermodynamics33
  • 3.3. The Second Law of Thermodynamics38
  • 3.4. The Third Law of Thermodynamics41
  • 3.5. Thermodynamics and Chemical Equilibrium41
  • 3.6. Solution Phase Thermodynamics44
  • 3.7. Thermodynamics of Phase Equilibria and Some Simple Calculated Phase Diagrams50
  • References57
  • CHAPTER 4. EXPERIMENTAL DETERMINATION OF THERMODYNAMIC QUANTITIES AND PHASE DIAGRAMS61
  • 4.1. Introduction61
  • 4.2. Experimental Determination of Thermodynamic Quantities61
  • 4.3. Experimental Determination of Phase Diagrams72
  • References85
  • CHAPTER 5. THERMODYNAMIC MODELS FOR SOLUTION AND COMPOUND PHASES91
  • 5.1. Introduction91
  • 5.2. Stoichiometrie Compounds92
  • 5.3. Random Substitutional Models92
  • 5.4. Sublattice Models99
  • 5.5. Ionic Liquid Models110
  • 5.6. Aqueous Solutions120
  • References124
  • CHAPTER 6. PHASE STABILITIES129
  • 6.1. Introduction129
  • 6.2. Thermochemical Estimations129
  • 6.3. Ab Initio Electron Energy Calculations142
  • 6.4. The Behaviour of Magnetic Elements153
  • 6.5. The Effect of Pressure160
  • 6.6. Determination of Interaction Coefficients for Alloys and Stability of Counter-Phases165
  • 6.7. Summary172
  • References173
  • CHAPTER 7. ORDERING MODELS181
  • 7.1. Introduction181
  • 7.2. General Principles of Ordering Models184
  • 7.3. Features of Various Ordering Models188
  • 7.4. Empirical Routes206
  • 7.5. Role of Lattice Vibrations208
  • 7.6. Integration of Ordering into Phase Diagram Calculations210
  • 7.7. Comments on the use of ordering treatments in CALPHAD calculations220
  • References222
  • CHAPTER 8. THE ROLE OF MAGNETIC GIBBS ENERGY229
  • 8.1. Introduction229
  • 8.2. Derivation of the Magnetic Entropy233
  • 8.3. Derivation of Magnetic Enthalpy, Hmag234
  • 8.4. Derivation of Magnetic Gibbs Energy237
  • 8.5. The Effect of Alloying Elements240
  • 8.6. The Estimation of Magnetic Parameters244
  • 8.7. Multiple Magnetic States246
  • 8.8. Changes in Phase Equilibria Directly Attributable to Gmag248
  • 8.9. Interaction with External Magnetic Fields253
  • References256
  • CHAPTER 9. COMPUTATIONAL METHODS261
  • 9.1. Introduction261
  • 9.2. Calculation of Phase Equilibria262
  • 9.3. Thermodynamic Optimisation of Phase Diagrams284
  • References294
  • CHAPTER 10. THE APPLICATION OF CALPHAD METHODS299
  • 10.1. Introduction299
  • 10.2. Early CALPHAD Applications300
  • 10.3. General Background to Multi-Component Calculations309
  • 10.4. Step-by-Step Examples of Multi-Component Calculations313
  • 10.5. Quantitative Verification of Calculated Equilibria in Multi-Component Alloys332
  • 10.6. Selected Examples344
  • 10.7. Summary402
  • References402
  • CHAPTER 11. COMBINING THERMODYNAMICS AND KINETICS411
  • 11.1. Introduction411
  • 11.2. The Calculation of Metastable Equilibria412
  • 11.3. The Direct Coupling of Thermodynamics and Kinetics422
  • References458
  • CHAPTER 12. FUTURE DEVELOPMENTS463
  • References465
  • Author index467
  • Subject index469
Book details
  • Vendor Elsevier S & T
  • SKU 9780080421292
  • ISBN-13 9780080528434
  • Author Saunders, N.; Miodownik, A.P.
  • Category Technology & Engineering
  • Subject Materials Science

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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.