Interatomic bonding in solids : fundamentals, simulation, applications /: fundamentals, simulation, applications. (©2014)

• Record Type: Book
• Further Information: Note: Valim Levitin.
• Other Names: Levitin, Valim
• Contents: Preface; ; INTRODUCTION; ; FROM CLASSICAL BODIES TO MICROSCOPIC PARTICLES; Concepts of Quantum Physics; Wave Motion; Wave Function; The Schrodinger Wave Equation; An Electron in a Square Well. One-Dimensional Case; Electron in a Potential Rectangular Box. k-space; ; ELECTRONS IN ATOMS; Atomic Units; One-Electron Atom. Quantum numbers; Multi-Electron Atoms; The Hartree Theory; Results of the Hartree Theory; The Hartree-Fock Approximation; Multi-Electron Atoms in the Mendeleev Periodic Table; Diatomic Molecules; ; THE CRYSTAL LATTICE; Close-Packed Structures; Some Examples of Crystal Structures; The Wigner-Seitz cell; Reciprocal Lattice; The Brillouin Zone; ; HOMOGENEOUS ELECTRON GAS AND SIMPLE METALS; Gas of Free Electrons; Parameters of the Free-Electron Gas; Notions Related to the Electron Gas; Bulk Modulus; Energy of Electrons; Exchange Energy and Correlation Energy; Low-Density Electron Gas: Wigner Lattice; Near Free-Electron Approximation: Pseudopotentials; Cohesive Energy of Simple Metals; ; ELECTRONS IN CRYSTALS AND THE BLOCH WAVES IN CRYSTALS; The Bloch Waves; The One-Dimensional Kronig-Penney Model; Band Theory; General Band Structure: Energy Gaps; Conductors, Semiconductors, and Insulators; Classes of Solids; ; CRITERIA OF STRENGTH OF INTERATOMIC BONDING; Elastic Constants; Volume and Pressure as Fundamental Variable: Bulk Modulus; Amplitude of Lattice Vibration; The Debye Temperature; Melting Temperature; Cohesive Energy; Energy of Vacancy Formation and Surface Energy; The Stress -; Strain Properties in Engineering; ; SIMULATION OF SOLIDS STARTING FROM THE FIRST PRINCIPLES (" AB INITIO" MODELS); Many Body Problem: Fundamentals; Milestones in Solution of the Many Body Problem; More of the Hartree and Hartree-Fock Approximations; Density Functional Theory; The Kohn-Sham Auxiliary System of Equations; Exchange-Correlation Functional; Plane Wave Pseudopotential Method; Iterative Minimization Technique for Total Energy Calculations; Linearized Augmented Plane Wave Method; ; FIRST-PRINCIPLE SIMULATION IN MATERIALS SCIENCE; Strength Characteristics of Solids; Energy of Vacancy Formation; Density of States; Properties of Intermetallic Compounds; Structure, Electron Bands, and Superconductivity of MgB2; Embrittlement of Metals by Trace Impurities; ; AB INITIO SIMULATION OF Ni3Al-BASED SOLID SOLUTIONS; Phases in Superalloys; Mean-Square Amplitudes of Atomic Vibrations in Gamma-Based Phases; Simulation of the Intermetallic Phases; Electron Density; ; THE TIGHT-BINDING MODEL. EMBEDDED ATOM POTENTIALS; The Tight-Binding Approximation; The Procedure of Calculations; Applications of the Tight-Binding Method; Environment-Dependent Tight-Binding Potential Models; Embedded-Atom Potentials; The Embedding Function; Interatomic Pair Potentials; ; LATTICE VIBRATIONS: THE FORCE COEFFICIENTS; Dispersion Curves. The Born-von-Karman Constants; Fourier Transformation of Dispersion Curves: Interplanar Force Constants; Group Velocity of the Lattice Waves; Vibration Frequencies and the Total Energy; ; TRANSITION METALS; Cohesive Energy; The Rectangular d Band Model of Cohesion; Electronic Structure; Crystal Structures; Binary Intermetallic Phases; Vibrational Contribution to Structure; ; SEMICONDUCTORS; Strength and Fracture; Fracture Processes in Silicon; Graphene; Nanomaterials; ; MOLECULAR AND IONIC CRYSTALS; Interaction of Dipoles: The van der Waals Bond; The Hydrogen Bond; Structure and Strength of Ice; Solid Noble Gases; Cohesive Energy Calculation for Noble Gas Solids; Organic Molecular Crystals; Molecule-Based Networks; Ionic Compounds; ; HIGH-TEMPERATURE CREEP; Experimental Data: Evolution of Structural Parameters; Physical Model; Equations to the Model; Comparison with the Experimental Data; ; FATIGUE OF METALS; Crack Initiation; Periods of Fatigue-Crack Propagation; Fatigue Failure at Atomic Level; Rupture of Interatomic Bonding at the Crack Tip; ; MODELING OF KINETIC PROCESSES; System of Differential Equations; Crack Propagation; Parameters to be Studied; Results; ; APPENDIX A; Table of Symbols; ; APPENDIX B; Wave Packet and the Group and Phase Velocity; ; APPENDIX C; Solution of Equations of the Kronig-Penney Model; ; APPENDIX D; Calculation of the Elastic Moduli; ; APPENDIX E; Vibrations of One-Dimensional Atomic Chain; ; Index;
• Publisher Details: Weinheim, Germany : Wiley-VCH
• Publication Date: 2014
• Copyright Date: 2014
• Extent: 1 online resource (xiii, 306 pages)
• Subjects: 530.41; Solids; Chemical bonds; Density functionals -- Computer simulation; Materials science -- Computer simulation; Technology; TECHNOLOGY & ENGINEERING -- Materials Science; Chemical bonds; Materials science -- Computer simulation; Solids; Technology; Electronic books
• Languages: English
• ISBNs: 9783527671557; 3527671552; 9783527671571; 3527671579; 9783527335077; 3527335072; 9783527671588; 3527671587; 9783527671564; 3527671560
• Notes: Note: Includes bibliographical references (pages 299-302) and index.; Note: Online resource; title from PDF title page (Wiley, viewed April 28, 2014).
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.