Materials for Tomorrow (eBook)

Sibylle Gemming is senior scientist at the Institute of Ion-Beam Physics and Materials Research, Forschungszentrum Rossendorf, Dresden, Germany Michael 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

Preface 6
Contents 9
List of Contributors 13
1 Computer Simulations of Undercooled Fluids and Glasses 15
1.1 Introduction 15
1.2 A Tutorial Review of the MD Technique 18
1.3 A Comparative Test of Model Potentials for Silica 26
1.4 Simulations of Molten and Glassy Silicon Dioxide 37
1.5 Mixtures of Silicon Dioxide with Sodium Oxide and Aluminium Oxide 41
1.6 Conclusions 43
References 44
2 Simulation of Inorganic Nanotubes 47
2.1 Introduction 47
2.2 Design of Inorganic Nanotubes 48
2.3 General Criteria for the Stability of Inorganic Nanotubes 52
2.4 Theoretical Prediction of the Properties of Non- Carbon Nanotubes 54
2.5 Conclusion 68
References 69
3 Spintronics: Transport Phenomena in Magnetic Nanostructures 72
3.1 Introduction 72
3.2 Magnetism in Nanostructures 74
3.3 Transport Phenomena 79
References 99
4 Theoretical Investigation of Interfaces 103
4.1 Interfaces – Boundaries Between Two Phases 103
4.2 Theoretical Methods 110
4.3 Homophase Boundaries 116
4.4 Heterophase Boundaries 121
4.5 Summary and Outlook 130
References 131
5 Electronic Structure and Transport for Nanoscale Device Simulation 135
5.1 Introduction 135
5.2 Electronic Structure of Semiconductors 137
5.3 Heterostructures 142
5.4 Carrier Transport in Nanostructures 147
5.5 The nextnano3 Simulation Package 153
References 157
6 Metallic Nanocrystals and Their Dynamical Properties 159
6.1 Introduction 159
6.2 Production of Nanocrystalline Materials 162
6.3 Characterization of Nanocrystalline Materials 167
6.4 Some General Properties of Grains and Grain Boundaries of Nanocrystals 170
6.5 Some Examples of the Special Properties of Nanocrystals 172
6.6 Vibrational Properties of Metallic Nanocrystalline Materials 180
References 196
Index 203