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Interatomic bonding in solids : fundamentals, simulation, applications / / Valim Levitin
| Interatomic bonding in solids : fundamentals, simulation, applications / / Valim Levitin |
| Autore | Levitin Valim |
| Pubbl/distr/stampa | Weinheim an der Bergstrasse, Germany : , : Wiley-VCH, , 2014 |
| Descrizione fisica | 1 online resource (322 p.) |
| Disciplina | 541.224 |
| Soggetto topico |
Chemical bonds
Density functionals - Computer simulation Materials science - Computer simulation |
| Soggetto genere / forma | Electronic books. |
| ISBN |
3-527-67155-2
3-527-67158-7 3-527-67157-9 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Title Page; Contents; Preface; 1 Introduction; 2 From Classical Bodies to Microscopic Particles; 2.1 Concepts of Quantum Physics; 2.2 Wave Motion; 2.3 Wave Function; 2.4 The Schrödinger Wave Equation; 2.5 An Electron in a Square Well: One-Dimensional Case; 2.6 Electron in a Potential Rectangular Box: k-Space; 3 Electrons in Atoms; 3.1 Atomic Units; 3.2 One-Electron Atom: Quantum Numbers; 3.3 Multi-Electron Atoms; 3.4 The Hartree Theory; 3.5 Results of the Hartree Theory; 3.6 The Hartree-Fock Approximation; 3.7 Multi-Electron Atoms in the Mendeleev Periodic Table; 3.8 Diatomic Molecules
4 The Crystal Lattice4.1 Close-Packed Structures; 4.2 Some Examples of Crystal Structures; 4.3 The Wigner-Seitz Cell; 4.4 Reciprocal Lattice; 4.5 The Brillouin Zone; 5 Homogeneous Electron Gas and Simple Metals; 5.1 Gas of Free Electrons; 5.2 Parameters of the Free-Electron Gas; 5.3 Notions Related to the Electron Gas; 5.4 Bulk Modulus; 5.5 Energy of Electrons; 5.6 Exchange Energy and Correlation Energy; 5.7 Low-Density Electron Gas: Wigner Lattice; 5.8 Near-Free Electron Approximation: Pseudopotentials; 5.9 Cohesive Energy of Simple Metals 6 Electrons in Crystals and the Bloch Waves in Crystals6.1 The Bloch Waves; 6.2 The One-Dimensional Kronig-Penney Model; 6.3 Band Theory; 6.4 General Band Structure: Energy Gaps; 6.5 Conductors, Semiconductors, and Insulators; 6.6 Classes of Solids; 7 Criteria of Strength of Interatomic Bonding; 7.1 Elastic Constants; 7.2 Volume and Pressure as Fundamental Variables: Bulk Modulus; 7.3 Amplitude of Lattice Vibration; 7.4 The Debye Temperature; 7.5 Melting Temperature; 7.6 Cohesive Energy; 7.7 Energy of Vacancy Formation and Surface Energy; 7.8 The Stress-Strain Properties in Engineering 8 Simulation of Solids Starting from the First Principles ("ab initio" Models)8.1 Many-Body Problem: Fundamentals; 8.2 Milestones in Solution of the Many-Body Problem; 8.3 More of the Hartree and Hartree-Fock Approximations; 8.4 Density Functional Theory; 8.5 The Kohn-Sham Auxiliary System of Equations; 8.6 Exchange-Correlation Functional; 8.7 Plane Wave Pseudopotential Method; 8.8 Iterative Minimization Technique for Total Energy Calculations; 8.9 Linearized Augmented PlaneWave Method; 9 First-Principle Simulation in Materials Science; 9.1 Strength Characteristics of Solids 9.2 Energy of Vacancy Formation9.3 Density of States; 9.4 Properties of Intermetallic Compounds; 9.5 Structure, Electron Bands, and Superconductivity of MgB2; 9.6 Embrittlement of Metals by Trace Impurities; 10 Ab initio Simulation of the Ni3Al-based Solid Solutions; 10.1 Phases in Superalloys; 10.2 Mean-Square Amplitudes of Atomic Vibrations in γ'-based Phases; 10.3 Simulation of the Intermetallic Phases; 10.4 Electron Density; 11 The Tight-Binding Model and Embedded-Atom Potentials; 11.1 The Tight-Binding Approximation; 11.2 The Procedure of Calculations 11.3 Applications of the Tight-Binding Method |
| Record Nr. | UNINA-9910140179403321 |
Levitin Valim
|
||
| Weinheim an der Bergstrasse, Germany : , : Wiley-VCH, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Interatomic bonding in solids : fundamentals, simulation, applications / / Valim Levitin
| Interatomic bonding in solids : fundamentals, simulation, applications / / Valim Levitin |
| Autore | Levitin Valim |
| Pubbl/distr/stampa | Weinheim an der Bergstrasse, Germany : , : Wiley-VCH, , 2014 |
| Descrizione fisica | 1 online resource (322 p.) |
| Disciplina | 541.224 |
| Soggetto topico |
Chemical bonds
Density functionals - Computer simulation Materials science - Computer simulation |
| ISBN |
3-527-67155-2
3-527-67158-7 3-527-67157-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Title Page; Contents; Preface; 1 Introduction; 2 From Classical Bodies to Microscopic Particles; 2.1 Concepts of Quantum Physics; 2.2 Wave Motion; 2.3 Wave Function; 2.4 The Schrödinger Wave Equation; 2.5 An Electron in a Square Well: One-Dimensional Case; 2.6 Electron in a Potential Rectangular Box: k-Space; 3 Electrons in Atoms; 3.1 Atomic Units; 3.2 One-Electron Atom: Quantum Numbers; 3.3 Multi-Electron Atoms; 3.4 The Hartree Theory; 3.5 Results of the Hartree Theory; 3.6 The Hartree-Fock Approximation; 3.7 Multi-Electron Atoms in the Mendeleev Periodic Table; 3.8 Diatomic Molecules
4 The Crystal Lattice4.1 Close-Packed Structures; 4.2 Some Examples of Crystal Structures; 4.3 The Wigner-Seitz Cell; 4.4 Reciprocal Lattice; 4.5 The Brillouin Zone; 5 Homogeneous Electron Gas and Simple Metals; 5.1 Gas of Free Electrons; 5.2 Parameters of the Free-Electron Gas; 5.3 Notions Related to the Electron Gas; 5.4 Bulk Modulus; 5.5 Energy of Electrons; 5.6 Exchange Energy and Correlation Energy; 5.7 Low-Density Electron Gas: Wigner Lattice; 5.8 Near-Free Electron Approximation: Pseudopotentials; 5.9 Cohesive Energy of Simple Metals 6 Electrons in Crystals and the Bloch Waves in Crystals6.1 The Bloch Waves; 6.2 The One-Dimensional Kronig-Penney Model; 6.3 Band Theory; 6.4 General Band Structure: Energy Gaps; 6.5 Conductors, Semiconductors, and Insulators; 6.6 Classes of Solids; 7 Criteria of Strength of Interatomic Bonding; 7.1 Elastic Constants; 7.2 Volume and Pressure as Fundamental Variables: Bulk Modulus; 7.3 Amplitude of Lattice Vibration; 7.4 The Debye Temperature; 7.5 Melting Temperature; 7.6 Cohesive Energy; 7.7 Energy of Vacancy Formation and Surface Energy; 7.8 The Stress-Strain Properties in Engineering 8 Simulation of Solids Starting from the First Principles ("ab initio" Models)8.1 Many-Body Problem: Fundamentals; 8.2 Milestones in Solution of the Many-Body Problem; 8.3 More of the Hartree and Hartree-Fock Approximations; 8.4 Density Functional Theory; 8.5 The Kohn-Sham Auxiliary System of Equations; 8.6 Exchange-Correlation Functional; 8.7 Plane Wave Pseudopotential Method; 8.8 Iterative Minimization Technique for Total Energy Calculations; 8.9 Linearized Augmented PlaneWave Method; 9 First-Principle Simulation in Materials Science; 9.1 Strength Characteristics of Solids 9.2 Energy of Vacancy Formation9.3 Density of States; 9.4 Properties of Intermetallic Compounds; 9.5 Structure, Electron Bands, and Superconductivity of MgB2; 9.6 Embrittlement of Metals by Trace Impurities; 10 Ab initio Simulation of the Ni3Al-based Solid Solutions; 10.1 Phases in Superalloys; 10.2 Mean-Square Amplitudes of Atomic Vibrations in γ'-based Phases; 10.3 Simulation of the Intermetallic Phases; 10.4 Electron Density; 11 The Tight-Binding Model and Embedded-Atom Potentials; 11.1 The Tight-Binding Approximation; 11.2 The Procedure of Calculations 11.3 Applications of the Tight-Binding Method |
| Record Nr. | UNINA-9910821293003321 |
|
Levitin Valim
|
||
| Weinheim an der Bergstrasse, Germany : , : Wiley-VCH, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
