LEADER 05401nam 2200661 450 001 9910821293003321 005 20230124191205.0 010 $a3-527-67155-2 010 $a3-527-67158-7 010 $a3-527-67157-9 035 $a(CKB)2670000000495665 035 $a(EBL)1577464 035 $a(SSID)ssj0001160876 035 $a(PQKBManifestationID)11661411 035 $a(PQKBTitleCode)TC0001160876 035 $a(PQKBWorkID)11122229 035 $a(PQKB)10992684 035 $a(Au-PeEL)EBL1577464 035 $a(CaPaEBR)ebr10815825 035 $a(CaONFJC)MIL551620 035 $a(OCoLC)872649140 035 $a(MiAaPQ)EBC1577464 035 $a(EXLCZ)992670000000495665 100 $a20131217d2014 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aInteratomic bonding in solids $efundamentals, simulation, applications /$fValim Levitin 210 1$aWeinheim an der Bergstrasse, Germany :$cWiley-VCH,$d2014. 210 4$dİ2014 215 $a1 online resource (322 p.) 300 $aDescription based upon print version of record. 311 $a3-527-33507-2 320 $aIncludes bibliographical references and index. 327 $aCover; 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 Schro?dinger 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 327 $a4 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 327 $a6 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 327 $a8 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 327 $a9.2 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 ?'-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 327 $a11.3 Applications of the Tight-Binding Method 330 $a The connection between a quantum behavior of the structure elements of a substance and the parameters that determine the macroscopic behavior of materials has a major influence on the properties exhibited by different solids. Although quantum theory and engineering should complement each other, this is not always the case. This book aims to demonstrate how the properties of materials can be derived and predicted proceeding from the features of their structural elements, generally electrons. In a sense, electronic structure forms the glue holding solids as whole, and it is centr 606 $aChemical bonds 606 $aDensity functionals$xComputer simulation 606 $aMaterials science$xComputer simulation 615 0$aChemical bonds. 615 0$aDensity functionals$xComputer simulation. 615 0$aMaterials science$xComputer simulation. 676 $a541.224 700 $aLevitin$b Valim$01613926 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910821293003321 996 $aInteratomic bonding in solids$94081075 997 $aUNINA