Materials for Tomorrow

by Gemming, S.; Schreiber, M.; Suck, J. B.

ISBN13: 9783540479703

ISBN10: 3540479708

Format: Hardcover

Pub. Date: 2007-04-03

Publisher(s): Springer Verlag

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Summary

This book contains six chapters on central topics in materials science. Each is written by specialists in the field, and gives a state-of-the-art presentation of the subject for graduate students and scientists not necessarily working in that field. Computer simulations of new materials, theory and experimental work are all extensively discussed. As nanomaterials are of great current interest, most of the topics discussed have a bearing on nanomaterials and nanodevices. In addition to inorganic nanotubes, metallic nanocrystals, electronic nanodevices, spintronics and interfaces on an atomic scale, the text also presents computer simulations on one of the less well understood fields in solid-state physics and materials science: glasses and undercooled fluids.

Author Biography

Sibylle Gemming is senior scientist at the Institute of Ion-Beam Physics and Materials Research, Forschungszentrum Rossendorf, Dresden, GermanyMichael Schreiber holds the chair of Theory of Disordered Systems at Chemnitz University of Technology Jens-Boie Suck held a chair of Material Science and Liquids at Chemnitz University of Technology, Germany. Now em.Prof. of the same University, Extraordinarius at the University of Bale, Switzerland

Computer Simulations of Undercooled Fluids and Glasses	p. 1
Introduction	p. 1
A Tutorial Review of the MD Technique	p. 4
The Verlet Algorithm	p. 4
How to Estimate Intensive Thermodynamic Variables from Microcanonical MD Runs; Realization of Other Ensembles	p. 7
Diffusion, Hydrodynamic Slowing Down, Einstein and Green-Kubo Relations	p. 9
A Comparative Test of Model Potentials for Silica	p. 12
Simulations of Molten and Glassy Silicon Dioxide	p. 23
Mixtures of Silicon Dioxide with Sodium Oxide and Aluminium Oxide	p. 27
Conclusions	p. 29
References	p. 30
Simulation of Inorganic Nanotubes	p. 33
Introduction	p. 33
Design of Inorganic Nanotubes	p. 34
General Criteria for the Stability of Inorganic Nanotubes	p. 38
Theoretical Prediction of the Properties of Non-Carbon Nanotubes	p. 40
Nanotubes of the IVA Group Elements	p. 41
Nanotubes of the VA Group Elements	p. 43
Nanotubes of Boron and Borides	p. 43
Nanotubes of Boron Nitride and its Analogues	p. 45
Nanotubes of Chalcogenides	p. 47
Nanotubes of Oxides	p. 50
Conclusion	p. 54
References	p. 55
Spintronics: Transport Phenomena in Magnetic Nanostructures	p. 59
Introduction	p. 59
Magnetism in Nanostructures	p. 61
Magnetism in Reduced Dimensions	p. 61
First Principals Calculational Scheme	p. 62
Magnetic Interlayer Exchange Coupling	p. 64
Transport Phenomena	p. 66
Transport Theory	p. 66
Diffusive and Coherent Transport Regime	p. 67
Boltzmann Theory	p. 68
Residual Resistivity	p. 69
Landauer Theory	p. 70
Giant Magnetoresistance	p. 72
Basics	p. 72
Microscopic Origin	p. 73
Applications	p. 77
Tunneling Magnetoresistance	p. 78
Basics	p. 78
Microscopic Origin	p. 80
Applications	p. 85
References	p. 86
Theoretical Investigation of Interfaces	p. 91
Interfaces - Boundaries Between Two Phases	p. 91
Introduction	p. 92
Interactions	p. 95
Coulomb Interaction	p. 95
Elastic Interaction	p. 96
Electron Transfer	p. 97
Pauli Repulsion	p. 98
Image Charge Interaction	p. 98
Theoretical Methods	p. 98
Theory of the Electronic Structure	p. 99
Density-Functional Theory	p. 99
Computational Details of Bulk State Calculations	p. 100
Density-Functional Tight-Binding Approaches	p. 100
Classical Modelling	p. 101
Image-Charge Models	p. 101
Effective Many-Body Potentials	p. 102
Ionic Models	p. 103
Homophase Boundaries	p. 104
Pristine Boundaries	p. 105
Non-Stoichiometric and Doped Boundaries	p. 108
Heterophase Boundaries	p. 109
Wetting and Growth of Metal Layers	p. 110
Metal-Ceramic Boundaries	p. 112
Reactive Metal-Semiconductor Interfaces	p. 116
Summary and Outlook	p. 118
References	p. 119
Electronic Structure and Transport for Nanoscale Device Simulation	p. 123
Introduction	p. 123
Electronic Structure of Semiconductors	p. 125
Bloch Theory and the Band Structure	p. 125
The k[middot]p-Approximation	p. 127
Conduction and Valence Band Models	p. 128
Heterostructures	p. 130
The Envelope Function Approximation	p. 130
Elastic Deformation and Strain	p. 131
Carrier Densities at Non-Zero Temperature	p. 132
Charge Distributions and the Poisson Equation	p. 134
Carrier Transport in Nanostructures	p. 135
Classical Ballistic Transport	p. 135
Scattering and the Boltzmann Equation	p. 136
The Drift-Diffusion Equations	p. 138
Quantum Corrected Drift-Diffusion	p. 139
Quantum Ballistic Transport	p. 140
The nextnano[superscript 3] Simulation Package	p. 141
Capabilities Overview	p. 141
Numerical Methods	p. 142
Example Application	p. 144
References	p. 145
Metallic Nanocrystals and Their Dynamical Properties	p. 147
Introduction	p. 147
Production of Nanocrystalline Materials	p. 150
Characterization of Nanocrystalline Materials	p. 155
Some General Properties of Grains and Grain Boundaries of Nanocrystals	p. 158
Some Examples of the Special Properties of Nanocrystals	p. 160
Melting Temperature	p. 160
Some Magnetic Properties of Nanocrystalline Materials	p. 161
Some Mechanical Properties of Nanocrystalline Materials	p. 164
Vibrational Properties of Metallic Nanocrystalline Materials	p. 168
General Remarks on the Atomic Dynamics of Metallic Nanocrystals	p. 168
Phonon Confinement	p. 171
Grain-Size Dependence of the Atomic Dynamics	p. 172
Comparison with the Atomic Dynamics of Metallic Nanocrystals and the Related Amorphous Solids	p. 175
Specific Investigations Concerning the Contribution of the Grain Boundaries and Surfaces to the Observed Spectra	p. 176
References	p. 184
Index	p. 191
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Materials for Tomorrow

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