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Basic solid state chemistry / Anthony R. West
Basic solid state chemistry / Anthony R. West
Autore West, Anthony R.
Edizione [2. ed]
Pubbl/distr/stampa Chichester [etc.] : Wiley, 1999
Descrizione fisica XVI, 480 p. : ill. ; 25 cm.
Disciplina 541.0421
Soggetto topico Chimica fisica
ISBN 978-0-471-98756-7
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNIBAS-000033641
West, Anthony R.  
Chichester [etc.] : Wiley, 1999
Materiale a stampa
Lo trovi qui: Univ. della Basilicata
Opac: Controlla la disponibilità qui
Basic solid state chemistry / Anthony R. West
Basic solid state chemistry / Anthony R. West
Autore West, Anthony R.
Edizione [Rep]
Pubbl/distr/stampa Chichester, : Wiley, 1991
Descrizione fisica X, 416 p. ; 23 cm.
Disciplina 541.0421
Soggetto topico Chimica dello stato solido
ISBN 0471917982
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNICAS-RML0295401
West, Anthony R.  
Chichester, : Wiley, 1991
Materiale a stampa
Lo trovi qui: Univ. di Cassino e del Lazio Meridionale
Opac: Controlla la disponibilità qui
Carbon nanotubes : fabrication using the arc discharge process / / Suzairi Daud
Carbon nanotubes : fabrication using the arc discharge process / / Suzairi Daud
Autore Daud Suzairi
Edizione [1st ed. 2023.]
Pubbl/distr/stampa Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023
Descrizione fisica 1 online resource (xv, 73 pages) : illustrations (chiefly color)
Disciplina 541.0421
620.193
Collana SpringerBriefs in Applied Sciences and Technology
Soggetto topico Carbon nanotubes
ISBN 981-9949-62-9
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Introduction -- Theory and operational principles of carbon nanotubes -- Research design -- Production of arc discharge plasma -- Conclusions.
Record Nr. UNINA-9910744509703321
Daud Suzairi  
Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Chemical kinetics of solids [[electronic resource] /] / Hermann Schmalzried
Chemical kinetics of solids [[electronic resource] /] / Hermann Schmalzried
Autore Schmalzried Hermann
Pubbl/distr/stampa Weinheim ; ; New York, : VCH, c1995
Descrizione fisica 1 online resource (452 p.)
Disciplina 541.0421
541.394
Soggetto topico Solid state chemistry
Chemical kinetics
Soggetto genere / forma Electronic books.
ISBN 1-281-75869-8
9786611758691
3-527-61553-9
3-527-61552-0
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Chemical Kinetics of Solids; Preface; Table of Contents; Symbols and Definitions; 1 Introduction; 1.1 Scope; 1.2 Historical Remarks; 1.3 Four Basic Kinetic Situations; 1.3.1 Homogeneous Reactions: Point Defect Relaxation; 1.3.2 Steady State Flux of Point Defects in a Binary Compound; 1.3.3 The Kinetics of an Interface Reaction; 1.3.4 Kinetics of Compound Formation: A + B = AB; References; 2 Thermodynamics of Point Defects; 2.1 Introduction; 2.2 Thermodynamics of Crystals; 2.2.1 Phenomenological Approach; 2.2.2 Remarks on Statistical Thermodynamics of Point Defects
2.3 Some Practical Aspects of Point Defect Thermodynamics2.4 Point Defects in Solid Solutions; 2.5 Conclusions; References; 3 One- and Two-Dimensional Defects in Crystals; 3.1 Introduction; 3.2 Dislocations; 3.2.1 Strain, Stress, and Energy; 3.2.2 Kinetic Effects Due to Dislocations; 3.3 Grain Boundaries; 3.3.1 Structure and Energy of Grain Boundaries; 3.3.2 Phase Boundaries in Solids; 3.4 Mobility of Dislocations, Grain Boundaries, and Phase Boundaries; References; 4 Basic Kinetic Concepts and Situations; 4.1 Introduction; 4.1.1 Systematics of Solid State Chemical Processes
4.2 The Concepts of Irreversible Thermodynamics4.2.1 Structure Element Fluxes; 4.3 Diffusion; 4.3.1 Introduction; 4.3.2 Fickian Transport; 4.3.3 Chemical Diffusion; 4.4 Transport in Ionic Solids; 4.4.1 Introduction; 4.4.2 Transport in Binary Ionic Crystals AX; 4.5 Transport Across Phase Boundaries; 4.5.1 Introduction. Equilibrium Phase Boundaries; 4.5.2 Non-Equilibrium Phase Boundaries; 4.6 Transport in Semiconductors; Junctions; 4.6.1 Introduction; 4.6.2 The (p-n) Junction; 4.7 Basic Rate Equations for Homogeneous Reactions; 4.7.1 Introduction; 4.7.2 Rate Equations; References
5 Kinetics and Dynamics. Local Equilibrium5.1 Introduction; 5.1.1 Linear Response; 5.1.2 Transition State; 5.1.3 Brownian Motion; 5.2 Kinetic Parameters and Dynamics; 5.2.1 Phenomenological Coefficients and Kinetic Theory; 5.2.2 Correlation of Atomic Jumps; 5.2.3 Conductivity of Ionic Crystals: Frequency Dependence; 5.2.4 Diffusive Motion and Phonons; 5.3 Relaxation of Irregular Structure Elements; 5.3.1 Introduction; 5.3.2 Relaxation of Structure Elements in Nonstoichiometric Compounds A1-δ0; 5.3.3 Relaxation of Intrinsic Disorder; 5.4 Defect Equilibration During Interdiffusion
5.4.1 The Atomistics of Interdiffusion5.4.2 The Kirkendall Effect; 5.4.3 Local Defect Equilibration During Interdiffusion; 5.4.4 Interdiffusion of Heterovalent Compounds; References; 6 Heterogeneous Solid State Reactions; 6.1 Introduction; 6.2 Nucleation and Initial Growth; 6.2.1 Introductory Remarks; 6.2.2 Nucleation Kinetics; 6.2.3 Early Growth; 6.3 Compound Formation; 6.3.1 Formation Kinetics of Double Salts; 6.3.2 Formation of Multiphase Products; 6.4 Displacement Reactions; 6.5 Powder Reactions; 6.5.1 General; 6.5.2 Self-propagating Exothermic Powder Reactions; 6.6 Interface Rate Control
6.7 Thermal Decomposition of Solids
Record Nr. UNINA-9910144261603321
Schmalzried Hermann  
Weinheim ; ; New York, : VCH, c1995
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Chemical kinetics of solids [[electronic resource] /] / Hermann Schmalzried
Chemical kinetics of solids [[electronic resource] /] / Hermann Schmalzried
Autore Schmalzried Hermann
Pubbl/distr/stampa Weinheim ; ; New York, : VCH, c1995
Descrizione fisica 1 online resource (452 p.)
Disciplina 541.0421
541.394
Soggetto topico Solid state chemistry
Chemical kinetics
ISBN 1-281-75869-8
9786611758691
3-527-61553-9
3-527-61552-0
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Chemical Kinetics of Solids; Preface; Table of Contents; Symbols and Definitions; 1 Introduction; 1.1 Scope; 1.2 Historical Remarks; 1.3 Four Basic Kinetic Situations; 1.3.1 Homogeneous Reactions: Point Defect Relaxation; 1.3.2 Steady State Flux of Point Defects in a Binary Compound; 1.3.3 The Kinetics of an Interface Reaction; 1.3.4 Kinetics of Compound Formation: A + B = AB; References; 2 Thermodynamics of Point Defects; 2.1 Introduction; 2.2 Thermodynamics of Crystals; 2.2.1 Phenomenological Approach; 2.2.2 Remarks on Statistical Thermodynamics of Point Defects
2.3 Some Practical Aspects of Point Defect Thermodynamics2.4 Point Defects in Solid Solutions; 2.5 Conclusions; References; 3 One- and Two-Dimensional Defects in Crystals; 3.1 Introduction; 3.2 Dislocations; 3.2.1 Strain, Stress, and Energy; 3.2.2 Kinetic Effects Due to Dislocations; 3.3 Grain Boundaries; 3.3.1 Structure and Energy of Grain Boundaries; 3.3.2 Phase Boundaries in Solids; 3.4 Mobility of Dislocations, Grain Boundaries, and Phase Boundaries; References; 4 Basic Kinetic Concepts and Situations; 4.1 Introduction; 4.1.1 Systematics of Solid State Chemical Processes
4.2 The Concepts of Irreversible Thermodynamics4.2.1 Structure Element Fluxes; 4.3 Diffusion; 4.3.1 Introduction; 4.3.2 Fickian Transport; 4.3.3 Chemical Diffusion; 4.4 Transport in Ionic Solids; 4.4.1 Introduction; 4.4.2 Transport in Binary Ionic Crystals AX; 4.5 Transport Across Phase Boundaries; 4.5.1 Introduction. Equilibrium Phase Boundaries; 4.5.2 Non-Equilibrium Phase Boundaries; 4.6 Transport in Semiconductors; Junctions; 4.6.1 Introduction; 4.6.2 The (p-n) Junction; 4.7 Basic Rate Equations for Homogeneous Reactions; 4.7.1 Introduction; 4.7.2 Rate Equations; References
5 Kinetics and Dynamics. Local Equilibrium5.1 Introduction; 5.1.1 Linear Response; 5.1.2 Transition State; 5.1.3 Brownian Motion; 5.2 Kinetic Parameters and Dynamics; 5.2.1 Phenomenological Coefficients and Kinetic Theory; 5.2.2 Correlation of Atomic Jumps; 5.2.3 Conductivity of Ionic Crystals: Frequency Dependence; 5.2.4 Diffusive Motion and Phonons; 5.3 Relaxation of Irregular Structure Elements; 5.3.1 Introduction; 5.3.2 Relaxation of Structure Elements in Nonstoichiometric Compounds A1-δ0; 5.3.3 Relaxation of Intrinsic Disorder; 5.4 Defect Equilibration During Interdiffusion
5.4.1 The Atomistics of Interdiffusion5.4.2 The Kirkendall Effect; 5.4.3 Local Defect Equilibration During Interdiffusion; 5.4.4 Interdiffusion of Heterovalent Compounds; References; 6 Heterogeneous Solid State Reactions; 6.1 Introduction; 6.2 Nucleation and Initial Growth; 6.2.1 Introductory Remarks; 6.2.2 Nucleation Kinetics; 6.2.3 Early Growth; 6.3 Compound Formation; 6.3.1 Formation Kinetics of Double Salts; 6.3.2 Formation of Multiphase Products; 6.4 Displacement Reactions; 6.5 Powder Reactions; 6.5.1 General; 6.5.2 Self-propagating Exothermic Powder Reactions; 6.6 Interface Rate Control
6.7 Thermal Decomposition of Solids
Record Nr. UNISA-996203158603316
Schmalzried Hermann  
Weinheim ; ; New York, : VCH, c1995
Materiale a stampa
Lo trovi qui: Univ. di Salerno
Opac: Controlla la disponibilità qui
Chemical kinetics of solids [[electronic resource] /] / Hermann Schmalzried
Chemical kinetics of solids [[electronic resource] /] / Hermann Schmalzried
Autore Schmalzried Hermann
Pubbl/distr/stampa Weinheim ; ; New York, : VCH, c1995
Descrizione fisica 1 online resource (452 p.)
Disciplina 541.0421
541.394
Soggetto topico Solid state chemistry
Chemical kinetics
ISBN 1-281-75869-8
9786611758691
3-527-61553-9
3-527-61552-0
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Chemical Kinetics of Solids; Preface; Table of Contents; Symbols and Definitions; 1 Introduction; 1.1 Scope; 1.2 Historical Remarks; 1.3 Four Basic Kinetic Situations; 1.3.1 Homogeneous Reactions: Point Defect Relaxation; 1.3.2 Steady State Flux of Point Defects in a Binary Compound; 1.3.3 The Kinetics of an Interface Reaction; 1.3.4 Kinetics of Compound Formation: A + B = AB; References; 2 Thermodynamics of Point Defects; 2.1 Introduction; 2.2 Thermodynamics of Crystals; 2.2.1 Phenomenological Approach; 2.2.2 Remarks on Statistical Thermodynamics of Point Defects
2.3 Some Practical Aspects of Point Defect Thermodynamics2.4 Point Defects in Solid Solutions; 2.5 Conclusions; References; 3 One- and Two-Dimensional Defects in Crystals; 3.1 Introduction; 3.2 Dislocations; 3.2.1 Strain, Stress, and Energy; 3.2.2 Kinetic Effects Due to Dislocations; 3.3 Grain Boundaries; 3.3.1 Structure and Energy of Grain Boundaries; 3.3.2 Phase Boundaries in Solids; 3.4 Mobility of Dislocations, Grain Boundaries, and Phase Boundaries; References; 4 Basic Kinetic Concepts and Situations; 4.1 Introduction; 4.1.1 Systematics of Solid State Chemical Processes
4.2 The Concepts of Irreversible Thermodynamics4.2.1 Structure Element Fluxes; 4.3 Diffusion; 4.3.1 Introduction; 4.3.2 Fickian Transport; 4.3.3 Chemical Diffusion; 4.4 Transport in Ionic Solids; 4.4.1 Introduction; 4.4.2 Transport in Binary Ionic Crystals AX; 4.5 Transport Across Phase Boundaries; 4.5.1 Introduction. Equilibrium Phase Boundaries; 4.5.2 Non-Equilibrium Phase Boundaries; 4.6 Transport in Semiconductors; Junctions; 4.6.1 Introduction; 4.6.2 The (p-n) Junction; 4.7 Basic Rate Equations for Homogeneous Reactions; 4.7.1 Introduction; 4.7.2 Rate Equations; References
5 Kinetics and Dynamics. Local Equilibrium5.1 Introduction; 5.1.1 Linear Response; 5.1.2 Transition State; 5.1.3 Brownian Motion; 5.2 Kinetic Parameters and Dynamics; 5.2.1 Phenomenological Coefficients and Kinetic Theory; 5.2.2 Correlation of Atomic Jumps; 5.2.3 Conductivity of Ionic Crystals: Frequency Dependence; 5.2.4 Diffusive Motion and Phonons; 5.3 Relaxation of Irregular Structure Elements; 5.3.1 Introduction; 5.3.2 Relaxation of Structure Elements in Nonstoichiometric Compounds A1-δ0; 5.3.3 Relaxation of Intrinsic Disorder; 5.4 Defect Equilibration During Interdiffusion
5.4.1 The Atomistics of Interdiffusion5.4.2 The Kirkendall Effect; 5.4.3 Local Defect Equilibration During Interdiffusion; 5.4.4 Interdiffusion of Heterovalent Compounds; References; 6 Heterogeneous Solid State Reactions; 6.1 Introduction; 6.2 Nucleation and Initial Growth; 6.2.1 Introductory Remarks; 6.2.2 Nucleation Kinetics; 6.2.3 Early Growth; 6.3 Compound Formation; 6.3.1 Formation Kinetics of Double Salts; 6.3.2 Formation of Multiphase Products; 6.4 Displacement Reactions; 6.5 Powder Reactions; 6.5.1 General; 6.5.2 Self-propagating Exothermic Powder Reactions; 6.6 Interface Rate Control
6.7 Thermal Decomposition of Solids
Record Nr. UNINA-9910831171203321
Schmalzried Hermann  
Weinheim ; ; New York, : VCH, c1995
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Chemical kinetics of solids / / Hermann Schmalzried
Chemical kinetics of solids / / Hermann Schmalzried
Autore Schmalzried Hermann
Pubbl/distr/stampa Weinheim ; ; New York, : VCH, c1995
Descrizione fisica 1 online resource (452 p.)
Disciplina 541.0421
541.394
Soggetto topico Solid state chemistry
Chemical kinetics
ISBN 1-281-75869-8
9786611758691
3-527-61553-9
3-527-61552-0
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Chemical Kinetics of Solids; Preface; Table of Contents; Symbols and Definitions; 1 Introduction; 1.1 Scope; 1.2 Historical Remarks; 1.3 Four Basic Kinetic Situations; 1.3.1 Homogeneous Reactions: Point Defect Relaxation; 1.3.2 Steady State Flux of Point Defects in a Binary Compound; 1.3.3 The Kinetics of an Interface Reaction; 1.3.4 Kinetics of Compound Formation: A + B = AB; References; 2 Thermodynamics of Point Defects; 2.1 Introduction; 2.2 Thermodynamics of Crystals; 2.2.1 Phenomenological Approach; 2.2.2 Remarks on Statistical Thermodynamics of Point Defects
2.3 Some Practical Aspects of Point Defect Thermodynamics2.4 Point Defects in Solid Solutions; 2.5 Conclusions; References; 3 One- and Two-Dimensional Defects in Crystals; 3.1 Introduction; 3.2 Dislocations; 3.2.1 Strain, Stress, and Energy; 3.2.2 Kinetic Effects Due to Dislocations; 3.3 Grain Boundaries; 3.3.1 Structure and Energy of Grain Boundaries; 3.3.2 Phase Boundaries in Solids; 3.4 Mobility of Dislocations, Grain Boundaries, and Phase Boundaries; References; 4 Basic Kinetic Concepts and Situations; 4.1 Introduction; 4.1.1 Systematics of Solid State Chemical Processes
4.2 The Concepts of Irreversible Thermodynamics4.2.1 Structure Element Fluxes; 4.3 Diffusion; 4.3.1 Introduction; 4.3.2 Fickian Transport; 4.3.3 Chemical Diffusion; 4.4 Transport in Ionic Solids; 4.4.1 Introduction; 4.4.2 Transport in Binary Ionic Crystals AX; 4.5 Transport Across Phase Boundaries; 4.5.1 Introduction. Equilibrium Phase Boundaries; 4.5.2 Non-Equilibrium Phase Boundaries; 4.6 Transport in Semiconductors; Junctions; 4.6.1 Introduction; 4.6.2 The (p-n) Junction; 4.7 Basic Rate Equations for Homogeneous Reactions; 4.7.1 Introduction; 4.7.2 Rate Equations; References
5 Kinetics and Dynamics. Local Equilibrium5.1 Introduction; 5.1.1 Linear Response; 5.1.2 Transition State; 5.1.3 Brownian Motion; 5.2 Kinetic Parameters and Dynamics; 5.2.1 Phenomenological Coefficients and Kinetic Theory; 5.2.2 Correlation of Atomic Jumps; 5.2.3 Conductivity of Ionic Crystals: Frequency Dependence; 5.2.4 Diffusive Motion and Phonons; 5.3 Relaxation of Irregular Structure Elements; 5.3.1 Introduction; 5.3.2 Relaxation of Structure Elements in Nonstoichiometric Compounds A1-δ0; 5.3.3 Relaxation of Intrinsic Disorder; 5.4 Defect Equilibration During Interdiffusion
5.4.1 The Atomistics of Interdiffusion5.4.2 The Kirkendall Effect; 5.4.3 Local Defect Equilibration During Interdiffusion; 5.4.4 Interdiffusion of Heterovalent Compounds; References; 6 Heterogeneous Solid State Reactions; 6.1 Introduction; 6.2 Nucleation and Initial Growth; 6.2.1 Introductory Remarks; 6.2.2 Nucleation Kinetics; 6.2.3 Early Growth; 6.3 Compound Formation; 6.3.1 Formation Kinetics of Double Salts; 6.3.2 Formation of Multiphase Products; 6.4 Displacement Reactions; 6.5 Powder Reactions; 6.5.1 General; 6.5.2 Self-propagating Exothermic Powder Reactions; 6.6 Interface Rate Control
6.7 Thermal Decomposition of Solids
Record Nr. UNINA-9910877876103321
Schmalzried Hermann  
Weinheim ; ; New York, : VCH, c1995
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Computational chemistry of solid state materials [[electronic resource] ] : a guide for materials scientists, chemists, physicists and others / / Richard Dronskowski
Computational chemistry of solid state materials [[electronic resource] ] : a guide for materials scientists, chemists, physicists and others / / Richard Dronskowski
Autore Dronskowski Richard
Pubbl/distr/stampa Weinheim [Germany], : Wiley-VCH, c2005
Descrizione fisica 1 online resource (302 p.)
Disciplina 541.0421
Soggetto topico Solid state chemistry
Materials
Solid state chemistry - Mathematical models
ISBN 1-281-31171-5
9786611311711
3-527-61227-0
3-527-61229-7
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Computational Chemistry of Solid State Materials; Contents; Foreword Materials: the Bridge Between Chemistry and Physics; Preface; 1 Classical Approaches; 1.1 Ionic Radii and Related Concepts; 1.2 Electrostatics; 1.3 Pauling's Rules; 1.4 Volume Increments; 1.5 The Bond-valence Method; 1.6 Symmetry Principles; 2 Quantum-chemical Approaches; 2.1 Schrödinger's Equation; 2.2 Basis Sets for Molecules; 2.3 Three Myths of Chemical Bonding; 2.4 Bloch's Theorem; 2.5 Reciprocal Space and the k Quantum Number; 2.6 Band Structures; 2.6.1 One-dimensional Systems; 2.6.2 Structural Distortions
2.6.3 Higher Dimensions2.7 Density-of-states and Basic Electron Partitioning; 2.8 Energy-resolved Electron and Energy Partitioning; 2.9 Exchange and Correlation; 2.10 Electron Localization; 2.11 How to Deal with Exchange and Correlation; 2.11.1 Ignoring it or Pretending to do so; 2.11.2 The Hartree Approximation; 2.11.3 The Hartree-Fock Approximation; 2.12 Density-functional Theory; 2.12.1 Exchange-Correlation Functionals; 2.13 Beyond Density-functional Theory; 2.14 Absolute Electronegativity and Hardness; 2.15 Potentials and Basis Sets in Solids
2.15.1 Empirical Tight-binding and Nonempirical Relatives2.15.2 Pseudopotentials; 2.15.3 Cellular (Augmentation) Methods; 2.15.4 Linear Methods; 2.15.5 Modern Developments; 2.16 Structure Optimization; 2.17 Molecular Dynamics; 2.18 Practical Aspects; 2.18.1 Structural Models; 2.18.2 Energy, Enthalpy, Entropy and Gibbs Energy; 2.19 Computer Implementations; 3 The Theoretical Machinery at Work; 3.1 Structure and Energetics: Calcium Oxide; 3.2 Structural Alternatives: Transition-metal Nitrides; 3.3 Structure and Physical Properties: Cerium Pnictides
3.4 Structures by Peierls Distortions: Tellurium3.5 Itinerant Magnetism: The Transition Metals; 3.6 Itinerant Magnetism: Transition-metal Compounds; 3.7 Atomic Dynamics in Fe:AlN Nanocomposites; 3.8 Structural versus Electronic Distortions: MnAl; 3.9 Challenging Theory: Mercury Carbodiimide and Cyanamide; 3.10 Quasi-binary Oxynitrides: TaON and CoO(1-x)N(x); 3.11 Into the Void: The Sn/Zn System; 3.12 Predicting Oxynitrides: High-pressure Phases and VON; 3.13 Predicting Magnetic Cyanamides and Carbodiimides; 3.14 Predicting Ternary Magnetic Nitrides; 4 Epilogue; Bibliography; Index
Acknowledgments
Record Nr. UNINA-9910144300603321
Dronskowski Richard  
Weinheim [Germany], : Wiley-VCH, c2005
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Computational chemistry of solid state materials [[electronic resource] ] : a guide for materials scientists, chemists, physicists and others / / Richard Dronskowski
Computational chemistry of solid state materials [[electronic resource] ] : a guide for materials scientists, chemists, physicists and others / / Richard Dronskowski
Autore Dronskowski Richard
Pubbl/distr/stampa Weinheim [Germany], : Wiley-VCH, c2005
Descrizione fisica 1 online resource (302 p.)
Disciplina 541.0421
Soggetto topico Solid state chemistry
Materials
Solid state chemistry - Mathematical models
ISBN 1-281-31171-5
9786611311711
3-527-61227-0
3-527-61229-7
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Computational Chemistry of Solid State Materials; Contents; Foreword Materials: the Bridge Between Chemistry and Physics; Preface; 1 Classical Approaches; 1.1 Ionic Radii and Related Concepts; 1.2 Electrostatics; 1.3 Pauling's Rules; 1.4 Volume Increments; 1.5 The Bond-valence Method; 1.6 Symmetry Principles; 2 Quantum-chemical Approaches; 2.1 Schrödinger's Equation; 2.2 Basis Sets for Molecules; 2.3 Three Myths of Chemical Bonding; 2.4 Bloch's Theorem; 2.5 Reciprocal Space and the k Quantum Number; 2.6 Band Structures; 2.6.1 One-dimensional Systems; 2.6.2 Structural Distortions
2.6.3 Higher Dimensions2.7 Density-of-states and Basic Electron Partitioning; 2.8 Energy-resolved Electron and Energy Partitioning; 2.9 Exchange and Correlation; 2.10 Electron Localization; 2.11 How to Deal with Exchange and Correlation; 2.11.1 Ignoring it or Pretending to do so; 2.11.2 The Hartree Approximation; 2.11.3 The Hartree-Fock Approximation; 2.12 Density-functional Theory; 2.12.1 Exchange-Correlation Functionals; 2.13 Beyond Density-functional Theory; 2.14 Absolute Electronegativity and Hardness; 2.15 Potentials and Basis Sets in Solids
2.15.1 Empirical Tight-binding and Nonempirical Relatives2.15.2 Pseudopotentials; 2.15.3 Cellular (Augmentation) Methods; 2.15.4 Linear Methods; 2.15.5 Modern Developments; 2.16 Structure Optimization; 2.17 Molecular Dynamics; 2.18 Practical Aspects; 2.18.1 Structural Models; 2.18.2 Energy, Enthalpy, Entropy and Gibbs Energy; 2.19 Computer Implementations; 3 The Theoretical Machinery at Work; 3.1 Structure and Energetics: Calcium Oxide; 3.2 Structural Alternatives: Transition-metal Nitrides; 3.3 Structure and Physical Properties: Cerium Pnictides
3.4 Structures by Peierls Distortions: Tellurium3.5 Itinerant Magnetism: The Transition Metals; 3.6 Itinerant Magnetism: Transition-metal Compounds; 3.7 Atomic Dynamics in Fe:AlN Nanocomposites; 3.8 Structural versus Electronic Distortions: MnAl; 3.9 Challenging Theory: Mercury Carbodiimide and Cyanamide; 3.10 Quasi-binary Oxynitrides: TaON and CoO(1-x)N(x); 3.11 Into the Void: The Sn/Zn System; 3.12 Predicting Oxynitrides: High-pressure Phases and VON; 3.13 Predicting Magnetic Cyanamides and Carbodiimides; 3.14 Predicting Ternary Magnetic Nitrides; 4 Epilogue; Bibliography; Index
Acknowledgments
Record Nr. UNINA-9910830173703321
Dronskowski Richard  
Weinheim [Germany], : Wiley-VCH, c2005
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Computational chemistry of solid state materials : a guide for materials scientists, chemists, physicists and others / / Richard Dronskowski
Computational chemistry of solid state materials : a guide for materials scientists, chemists, physicists and others / / Richard Dronskowski
Autore Dronskowski Richard
Pubbl/distr/stampa Weinheim [Germany], : Wiley-VCH, c2005
Descrizione fisica 1 online resource (302 p.)
Disciplina 541.0421
Soggetto topico Solid state chemistry
Materials
Solid state chemistry - Mathematical models
ISBN 1-281-31171-5
9786611311711
3-527-61227-0
3-527-61229-7
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Computational Chemistry of Solid State Materials; Contents; Foreword Materials: the Bridge Between Chemistry and Physics; Preface; 1 Classical Approaches; 1.1 Ionic Radii and Related Concepts; 1.2 Electrostatics; 1.3 Pauling's Rules; 1.4 Volume Increments; 1.5 The Bond-valence Method; 1.6 Symmetry Principles; 2 Quantum-chemical Approaches; 2.1 Schrödinger's Equation; 2.2 Basis Sets for Molecules; 2.3 Three Myths of Chemical Bonding; 2.4 Bloch's Theorem; 2.5 Reciprocal Space and the k Quantum Number; 2.6 Band Structures; 2.6.1 One-dimensional Systems; 2.6.2 Structural Distortions
2.6.3 Higher Dimensions2.7 Density-of-states and Basic Electron Partitioning; 2.8 Energy-resolved Electron and Energy Partitioning; 2.9 Exchange and Correlation; 2.10 Electron Localization; 2.11 How to Deal with Exchange and Correlation; 2.11.1 Ignoring it or Pretending to do so; 2.11.2 The Hartree Approximation; 2.11.3 The Hartree-Fock Approximation; 2.12 Density-functional Theory; 2.12.1 Exchange-Correlation Functionals; 2.13 Beyond Density-functional Theory; 2.14 Absolute Electronegativity and Hardness; 2.15 Potentials and Basis Sets in Solids
2.15.1 Empirical Tight-binding and Nonempirical Relatives2.15.2 Pseudopotentials; 2.15.3 Cellular (Augmentation) Methods; 2.15.4 Linear Methods; 2.15.5 Modern Developments; 2.16 Structure Optimization; 2.17 Molecular Dynamics; 2.18 Practical Aspects; 2.18.1 Structural Models; 2.18.2 Energy, Enthalpy, Entropy and Gibbs Energy; 2.19 Computer Implementations; 3 The Theoretical Machinery at Work; 3.1 Structure and Energetics: Calcium Oxide; 3.2 Structural Alternatives: Transition-metal Nitrides; 3.3 Structure and Physical Properties: Cerium Pnictides
3.4 Structures by Peierls Distortions: Tellurium3.5 Itinerant Magnetism: The Transition Metals; 3.6 Itinerant Magnetism: Transition-metal Compounds; 3.7 Atomic Dynamics in Fe:AlN Nanocomposites; 3.8 Structural versus Electronic Distortions: MnAl; 3.9 Challenging Theory: Mercury Carbodiimide and Cyanamide; 3.10 Quasi-binary Oxynitrides: TaON and CoO(1-x)N(x); 3.11 Into the Void: The Sn/Zn System; 3.12 Predicting Oxynitrides: High-pressure Phases and VON; 3.13 Predicting Magnetic Cyanamides and Carbodiimides; 3.14 Predicting Ternary Magnetic Nitrides; 4 Epilogue; Bibliography; Index
Acknowledgments
Record Nr. UNINA-9910876758603321
Dronskowski Richard  
Weinheim [Germany], : Wiley-VCH, c2005
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