Crystals, Defects and Microstructures Modeling Across Scales

A central tenet of materials analysis is the structure-property paradigm, which proposes a direct connection between the geometric structures within a material and its properties. The increasing power of high-speed computation has had a major impact on theoretical materials science and has permitted the systematic examination of this connection between structure and properties. In this textbook, Rob Phillips examines various methods for studying crystals, defects, and microstructures, techniques that have made such computations possible. He also presents recent efforts to treat problems involving either multiple spatial or temporal scales simultaneously. Detailed case studies illustrate general principles as well as their applications to current research problems.

Materials science has emerged as one of the central pillars of the modern physical sciences and engineering, and is now even beginning to claim a role in the biological sciences. A central tenet in the analysis of materials is the structure-property paradigm, which proposes a direct connection between the geometric structures within a material and its properties. The increasing power of high-speed computation has had a major impact on theoretical materials science and has permitted the systematic examination of this connection between structure and properties. In this graduate textbook, Rob Phillips examines the various methods that have been used in the study of crystals, defects and microstructures and that have made such computations possible. A second key theme is the presentation of recent efforts that have been developed to treat problems involving either multiple spatial or temporal scales simultaneously.

Part I. Thinking About the Material World: 1. Idealizing material response; 2. Continuum mechanics revisited; 3. Quantum and statistical mechanics revisited; Part II. Energetics of Crystalline Solids: 4. Energetic description of cohesion in solids; 5. Thermal and elastic properties of crystals; 6. Structural energies and phase diagrams; Part III. Geometric Structures in Solids: Defects and Microstructure: 7. Point defects in solids; 8. Line defects in solids; 9. Wall defects in solids; 10. Microstructure and its evolution; Part IV. Facing the Multiscale Challenge of Real Material Behavior: 11. Points, lines and walls: defect interactions and material response; 12. Bridging scales: effective theory construction; 13. Universality and specificity in materials.

Explores one of the central tenets, the structure-property paradigm, which proposes a direct connection between the geometric structures within a material and its properties. Ideal for graduate students and researchers.