Phase diagrams and thermodynamic modeling of solutions / Arthur D. Pelton.

Format:

Book

Author/Creator:

Pelton, Arthur, author.

Language:

English

Subjects (All):

Thermodynamics.

Physical Description:

1 online resource (404 pages)

Place of Publication:

Amsterdam, The Netherlands ; Oxford, England ; Cambridge, Massachusetts : Elsevier, 2019.

Summary:

Phase Diagrams and Thermodynamic Modeling of Solutions provides readers with an understanding of thermodynamics and phase equilibria that is required to make full and efficient use of these tools. The book systematically discusses phase diagrams of all types, the thermodynamics behind them, their calculations from thermodynamic databases, and the structural models of solutions used in the development of these databases. Featuring examples from a wide range of systems including metals, salts, ceramics, refractories, and concentrated aqueous solutions, Phase Diagrams and Thermodynamic Modeling of Solutions is a vital resource for researchers and developers in materials science, metallurgy, combustion and energy, corrosion engineering, environmental engineering, geology, glass technology, nuclear engineering, and other fields of inorganic chemical and materials science and engineering. Additionally, experts involved in developing thermodynamic databases will find a comprehensive reference text of current solution models.- Presents a rigorous and complete development of thermodynamics for readers who already have a basic understanding of chemical thermodynamics- Provides an in-depth understanding of phase equilibria- Includes information that can be used as a text for graduate courses on thermodynamics and phase diagrams, or on solution modeling- Covers several types of phase diagrams (paraequilibrium, solidus projections, first-melting projections, Scheil diagrams, enthalpy diagrams), and more

Contents:

Front Cover

Phase Diagrams and Thermodynamic Modeling Of Solutions

Copyright

Dedication

Contents

Acknowledgments

Introduction

List of Websites

Part I: Phase Diagrams and Thermodynamics

Chapter 1: Introduction

References

Chapter 2: Thermodynamics Fundamentals

2.1. The First and Second Laws of Thermodynamics

2.1.1. Nomenclature

2.1.2. The First Law

2.1.3. The Second Law

2.1.4. The Fundamental Equation of Thermodynamics

2.2. Enthalpy

2.2.1. ``Absolute´´ Enthalpy

2.2.2. Standard Enthalpy of Formation

2.3. Gibbs Energy

2.4. Equilibrium and Chemical Reactions

2.4.1. Equilibria Involving a Gaseous Phase

2.4.2. A Note on Nonideal Gases

2.4.3. Predominance Diagrams

2.5. Measuring Gibbs Energy, Enthalpy and Entropy

2.5.1. Measuring Gibbs Energy Change

2.5.2. Measuring Enthalpy Change

2.5.3. Measuring Entropy-The Third Law of Thermodynamics

2.6. Gibbs Energy of a Pure Compound as a Function of Temperature

2.7. Auxiliary Functions

2.8. The Chemical Potential

2.9. Some Other Useful Thermodynamic Equations

2.9.1. The Gibbs-Duhem Equation

2.9.2. General Auxiliary Functions

Reference

Chapter 3: The Gibbs Phase Rule

3.1. The Phase Rule and Binary Temperature-Composition Phase Diagrams

3.1.1. Three-Phase Invariants in Binary Temperature-Composition Phase Diagrams

3.2. Other Examples of Applications of the Phase Rule

Chapter 4: Fundamentals of the Thermodynamics of Solutions

4.1. Gibbs Energy of Mixing

4.2. Tangent Construction

4.3. Partial Molar Properties

4.4. Relative Partial Molar Properties

4.4.1. A Note on Standard States

4.5. Activity

4.6. Ideal Raoultian Solutions

4.7. Excess Properties

4.8. Activity Coefficients

4.9. Regular Solution Theory.

4.10. Multicomponent Solutions

Chapter 5: Thermodynamic Origin of Phase Diagrams

5.1. Temperature-Composition Phase Diagrams in Systems with Complete Solid and Liquid Miscibility

5.2. Binary Pressure-Composition Phase Diagrams

5.3. Minima and Maxima in Two-Phase Regions

5.4. Miscibility Gaps

5.5. Simple Eutectic Systems

5.5.1. Eutectic Microstructure and the Lever Rule

5.6. Thermodynamic Origin of Simple Binary Phase Diagrams Illustrated by Regular Solution Theory

5.7. Immiscibility-Montectics

5.8. Intermediate Phases

5.9. Limited Mutual Solubility-Ideal Henrian Solutions

5.10. Henry's Law, Raoult's Law and Standard States

5.11. Single Ion Activities

5.12. The ``Activity´´ of a Solution

5.13. Geometry of Binary Temperature-Composition Phase Diagrams

5.14. Effects of Grain Size, Coherency, and Strain Energy

Chapter 6: Ternary Temperature-Composition Phase Diagrams

6.1. The Ternary Composition Triangle

6.2. Ternary Space Model

6.3. Polythermal Projections of Liquidus Surfaces

6.4. Ternary Isothermal Sections

6.4.1. Topology of Ternary Isothermal Sections

6.5. Ternary Isopleths (Constant Composition Sections)

6.5.1. Quasibinary Phase Diagrams

6.6. First-Melting (Solidus) Projections of Ternary Systems

6.7. Phase Diagram Projections in Quaternary and Higher-Order Systems

6.7.1. Liquidus Projections

6.7.2. Solidus Projections

Chapter 7: General Phase Diagram Sections

7.1. Corresponding Potentials and Extensive Variables

7.2. The Law of Adjoining Phase Regions

7.3. Nodes in Phase Diagram Sections

7.4. Zero Phase Fraction Lines

7.4.1. General Algorithm to Calculate Any Phase Diagram Section.

7.5. Choice of Variables to Ensure That Phase Diagram Sections are Single-Valued

7.6. Corresponding Phase Diagrams

7.6.1. Enthalpy-Composition Phase Diagrams

7.7. The Thermodynamics of General Phase Diagram Sections

7.7.1. Schreinemakers' Rule

7.8. Interpreting Phase Diagrams of Oxide Systems and Other Systems Involving Two or More Oxidation States of a Metal

7.9. Choice of Components and Choice of Variables

7.10. Phase Diagrams of Reciprocal Systems

7.11. Choice of Variables to Ensure Straight Tie-Lines

7.12. Other Sets of Corresponding Variable Pairs

7.13. Extension Rules for Polythermal Liquidus Projections

7.14. Phase Fraction Lines

Chapter 8: Equilibrium and Scheil-Gulliver Solidification

8.1. Equilibrium Solidification

8.2. General Nomenclature for Invariant and Other Reactions

8.3. Quasi-Invariant Reactions

8.4. Nonequilibrium Scheil-Gulliver Solidification

8.5. Scheil-Gulliver Constituent Diagrams

8.5.1. Binary Systems

8.5.2. Ternary Systems

8.5.3. Topology and Calculation of Scheil-Gulliver Constituent Diagrams

Chapter 9: Paraequilibrium Phase Diagrams and Minimum Gibbs Energy Diagrams

9.1. The Geometry of Paraequilibrium Phase Diagram Sections

9.2. Minimum Gibbs Energy Phase Diagrams

Chapter 10: Second-Order and Higher-Order Transitions

10.1. Equations for Thermodynamic Properties due to Magnetic Ordering

Chapter 11: Phase Diagrams of Systems With an Aqueous Phase

11.1. Evaporation Paths

11.2. Eh-pH Diagrams

11.3. True Aqueous Phase Diagrams

11.3.1. Other Examples of True Aqueous Phase Diagram Sections

11.3.2. Re-plotting the Diagrams in Eh-pH Coordinates

11.3.3. Summary

List of Websites.

Chapter 12: Bibliography on Phase Diagrams

12.1. Phase Diagram Compilations

12.2. Further Reading

Part II: Thermodynamic Modeling of Solutions

Chapter 13: Introduction

Chapter 14: Single-Lattice Random-Mixing (Bragg-Williams-BW) Models

14.1. Ideal Raoultian Solutions

14.2. Regular Solution Theory: Binary Systems

14.3. Polynomial Expansion of the Excess Gibbs Energy: Binary Systems

14.3.1. Respecting the Gibbs-Helmholz Equation

14.3.2. Redlich-Kister Polynomials

14.3.3. A Shortcoming of Polynomial Expansions

14.3.4. A Caveat for Optimizations When Data Are Available Only Over a Limited Composition Range

14.4. Solutions With Two or More Sublattices But With Only One Sublattice of Variable Composition

14.4.1. Asymmetric Common-Ion Molten Salt Solutions: Temkin Model

14.5. Solutions With Limited Solubility: Lattice Stabilities

14.6. Darken's Quadratic Formalism

14.7. Introduction to Coupled Thermodynamic/Phase Diagram Optimization: Binary Systems

14.7.1. Optimization Algorithms

14.7.2. Use of ``Virtual Data´´

14.8. Multicomponent Systems

14.8.1. Kohler Model vs Muggianu Model

14.8.2. Sample Calculation: The KF-LiF-NaF System

14.8.3. Ternary Polynomial Terms

14.8.4. Extension to Systems of Four or More Components

Binary Terms

Ternary Terms

14.8.5. Corresponding Expressions for Partial Properties

14.9. Liquid Solutions: Coordination Equivalent Fractions

14.9.1. Extension to Multicomponent Solutions

14.10. Wagner's Interaction Parameter Formalism and the Unified Interaction Parameter Formalism

14.10.1. Approximation for ε23

14.10.2. Interaction Parameter Formalism With Molar Ratios

14.11. Thermal Vacancies

Chapter 15: Multiple-Sublattice Random-Mixing (Bragg-Williams-BW) Models.

15.1. Case of a Two-Sublattice (A,B)(X,Y) Solution

15.1.1. Reciprocal Excess Terms

15.2. Activities of the End-Members

15.3. The Compound Energy Formalism (CEF)

15.3.1. Interstitial Solutions

15.3.2. Nonstoichiometric Compounds

15.3.3. Ceramic Solutions

15.4. Asymmetric Molten Ionic Solutions: Temkin Model

15.4.1. Solid vs Liquid Asymmetric Ionic Solutions

List of Website

Chapter 16: Single-Lattice Models With Short-Range Ordering (SRO)

16.1. Associate Models

16.2. The Modified Quasichemical Model (MQM)

16.2.1. Combining the Quasichemical and Bragg-Williams Models

16.2.2. Expansion of ΔgAB as a Polynomial

16.2.3. Composition-Dependent Coordination Numbers

16.2.4. Example of an Optimization Using the MQM-The Mg-Sn System

16.3. Second-Nearest-Neighbor Short-Range Ordering in Ionic Liquids

16.3.1. Complex Anion Model

16.3.2. Modified Quasichemical Model

16.4. Short-Range Ordering and Positive Deviations From Ideal Mixing

16.5. Approximating Short-Range Ordering with a Polynomial Expansion

16.6. Modified Quasichemical Model-Multicomponent Systems

16.6.1. Interpolation Formulae

When Δgmn in a Binary System is Given by Eq. (16.50) or (16.51)

Symmetric Model

Asymmetric Model

Multicomponent Solutions

When Δgmn in a Binary System is Given by Eq. (16.52)

16.7. The MQM Equations in Closed Explicit Form

16.8. Combining Bragg-Williams and MQM Models in One Multicomponent Database

16.9. Comparison of the Bragg-Williams, Associated and Modified Quasichemical Models in Predicting Ternary Properties Fro ...

16.10. The Two-Sublattice ``Ionic Liquid´´ Model

Chapter 17: Modeling Short-Range Ordering With Two Sublattices

17.1. Introduction.

17.2. Definitions, Coordination Numbers.

Notes:

Description based on print version record.

ISBN:

9780128016695

0128016698