索书号：O46/S462/v.61

Chapter 1 Generalized Thermodynamics of Surfaces with Applications to Small Solid Systems
I.Introduction
II. Background
1. Laws of Thermodynamics
2. Fundamental Equation
3. Euler and Gibbs–Duhem Equations
4. Criteria for Equilibrium
III. Thermodynamics of Bulk Solids
5. Introduction
6. Bulk Solid–Fluid Equilibrium
IV. Availability and Free Energy
7. Availability
8. Free Energy
V. Thermodynamics of Systems with Surfaces
9. Introduction
10. Gibbs Dividing Surface Construction for Fluid Interfaces
11. Gibbs Adsorption Equation
12. Stability of a Surface in a Fluid System
13. Mechanical Equilibrium Between a Solid and Fluid Including Capillary Effects
14. Gibbs’ Treatment of Capillary Effects Involving a Single Component Solid
15. Chemical Equilibrium for a Multicomponent Solid Including Capillary Effects
16. Surface Availability
17. Surface Availability in Lagrangian Coordinates
18. Physical Origin of Surface Availability and Surface Stress
19. Layer Quantities
20. Adsorption Equation for a Solid Surface
21. Solid–Solid Interfaces
22. Physical Origin of the Solid–Solid Surface Availability and Interface Stresses
VI. Applications
23. Nucleation During Solidification
24. Surface Stress Effects on Thin Films
a. Intrinsic Stress
b. Thin Film Epitaxy
VII. Appendix A: Stress and Strain in Solids23 and 24
VIII. Appendix B: Effect of the Dividing Surface Location on the Curvature Contributions to the Fundamental Equation
IX. Appendix C: Gibbs–Thomson Effects on Small Solids
X. Appendix D: Critical Thickness for a Crystallographically Anisotropic Thin Film System
Acknowledgements

Chapter 2 Materials Science of Hydrogen/Oxygen Fuel Cell Catalysis
I. Introduction
II. Thermodynamics and Kinetics of the Hydrogen/Oxygen PEM Fuel Cell
1. The Open Circuit Potential of the Hydrogen/Oxygen PEM Fuel Cell
2. Kinetics of Electrode Reactions
3. Kinetics of the Hydrogen Oxidation Reaction
4. Pt Catalyst Electrode Dynamics in Acidic Media in the Absence of Hydrogen
5. Pt Electrode Catalysis in Acidic Media the Presence of Hydrogen
6. Kinetics of the Oxygen Reduction Reaction
III. The Catalyst Layer in PEM Fuel Cells
7. General Description
8. The Catalyst Layer in the Membrane Electrode Assembly
9. Synthesis Methods of Catalysts for PEM Fuel Cells
10. Degradation of Catalyst Layers
IV. Improving the Hydrogen Oxidation Reaction
11. General Considerations
12. Materials for CO-Resistant HOR Catalysts
V. Improving the Oxygen Reduction Reaction
13. New Insights into Oxygen Reduction from Density Functional Theory
14. Calculations Pertaining to the Oxygen Reduction Reaction
15. Experimental Development of New Metallic Catalysts for ORR
16. Binary Alloy Electrocatalysts
17. Pt-Skin Electrocatalysts
18. Dealloyed Catalysts
VI. Synthesis and Outlook
Acknowledgements

Chapter 3 Effect of Dislocations on Electrical and Optical Properties in GaAs and GaN
I. Introduction
1. Motivation
2. Review of Dislocation Types
3. Edge Dislocations as Electron Acceptors
4. Review of Dislocation Effects on Electrical and Optical Properties in Wurtzite GaN
5. Review of Dislocation Effects on Optical Properties in Zinc-Blende GaAs
6. Article Outline
II. Modeling of Dislocations in Semiconductor Materials
7. Electrostatics of Edge Dislocations in Semiconductor Materials
a. Dangling Bond Models of Semiconductor Dislocations
b. Read Model for Electrostatic Filling of Dislocations in n-Type Ge
c. Electrostatic Potential due to Edge Dislocations
8. Structure of Edge Dislocations in GaAs and GaN
a. Crystallographic Structure of Edge Dislocations in Zinc-Blende GaAs
b. Atomistic Structure of GaN Edge Dislocations
c. Ab initio Calculation of Charge Distribution Along Edge Dislocations in GaN
9. Screw Dislocations
a. Frank Model for Open-Core Screw Dislocation Formation
b. Hexagonal Open-Core Screw Dislocations in GaN
III. Electron Scattering due to Threading Edge Dislocations
10. Modification of Read Model for −2q Edge Dislocations in GaN
11. Classical Scattering Model for Electron Mobility
12. Comparison with Experimental Data
13. Summary
IV. Single Electron Model for Calculating Dislocation Effects on Optical Properties
14. The Real Space k·p Hamiltonian Approach
a. Wurtzite Crystal Structure (GaN)
b. Zinc-Blende Crystal Structure (GaAs)
15. Finite Element Formulation
16. Spontaneous Emission Spectrum Calculation
17. Summary
V. Effect of Edge Dislocations on Optical Properties of GaN and GaAs
18. Edge Dislocation Strain Fields
a. Isotropic Dislocation Fields in Wurtzite GaN
b. Anisotropic Dislocation Fields in Zinc-Blende GaAs
19. Inhomogeneous Band Edge Shifts
a. Wurtzite GaN
b. Zinc-Blende GaAs
20. Changes of Densities of States and Wave Functions due to an Edge Dislocation in GaN and in GaAs
21. Calculated Spontaneous Emission Spectra for GaN and GaAs
a. GaN Spectra
b. GaAs Spectra
22. Reduction in Band Edge Peak as a Function of Dislocation Density
a. Comparison Between GaAs and GaN
b. GaN Band Edge Peak Comparison with Experimental Data
23. Peaks Below Band Gap Energy in GaN
24. Summary
VI. Effect of Open-Core Screw Dislocations on Optical Properties in GaN
25. Strain Field Associated with Screw Dislocations
26. Inhomogeneous Band Edge Shifts due to Screw Dislocation
27. Changes of Densities of States for Electrons and Holes due to Screw Dislocations
28. Calculated Spontaneous Emission Spectra and Comparison with Experimental Data
29. Summary
VII. Conclusions: Understanding Dislocation Effects Across the III–V Materials
30. Effect of Dislocations in Other Materials
31. Summary and Conclusions
a. Effects of Dislocations on Electrical properties in GaN
b. Effects of Dislocations on Optical Properties in GaN
c. Effects of Dislocations on Optical Properties in GaAs Relative to GaN
d. Future Work
Acknowledgements
VIII. Appendix A
IX. Appendix B
X. Appendix C