Materials for tomorrow: theory, experiments and modelling
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Berlin [u.a.]
Springer
2007
|
| Schriftenreihe: | Springer series in materials science
93 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis Inhaltsverzeichnis |
| Beschreibung: | XIV, 194 S. Ill., graph. Darst. |
| ISBN: | 9783540479703 3540479708 |
Internformat
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Datensatz im Suchindex
| _version_ | 1804136657981538304 |
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| adam_text | Contents
1 Computer Simulations of Undercooled Fluids and Glasses
K. Binder, D. Herzbach, J. Horbach, M.H. Miiser.................... 1
1.1 Introduction............................................... 1
1.2 A Tutorial Review of the MD Technique....................... 4
1.2.1 The Verlet Algorithm................................ 4
1.2.2 How to Estimate Intensive Thermodynamic Variables
from Microcanonical MD Runs:
Realization of Other Ensembles ....................... 7
1.2.3 Diffusion, Hydrodynamic Slowing Down. Einstein
and Green Kubo Relations........................... 9
1.3 A Comparative Test of Model Potentials for Silica.............. 12
1.4 Simulations of Molten and Glassy Silicon Dioxide............... 2. }
1.5 Mixtures of Silicon Dioxide with Sodium Oxide
and Aluminium Oxide....................................... 27
1.6 Conclusions................................................ 29
References ...................................................... 30
2 Simulation of Inorganic Nanotubes
A.N. Enyashin, S. Gemming, G. Seifert ............................ 33
2.1 Introduction............................................... 33
2.2 Design of Inorganic Nanotubes............................... 34
2.3 General Criteria for the Stability of Inorganic Nanotubes........ 38
2.4 Theoretical Prediction of the Properties
of Non Carbon Nanotubes................................... 40
2.4.1 Nanotubes of the IVA Group Elements................. 41
2.4.2 Nanotubes of the VA Group Elements.................. 43
2.4.3 Nanotubes of Boron and Borides...................... 43
2.4.4 Nanotubes of Boron Nitride and its Analogues.......... 45
X Contents
2.4.5 Nanotubes of Chalcogenides .......................... 47
2.4.6 Nanotubes of Oxides................................. 50
2.5 Conclusion................................................. 54
References...................................................... 55
3 Spintronics: Transport Phenomena
in Magnetic Nanostructures
P. Zahn........................................................ 59
3.1 Introduction............................................... 59
3.2 Magnetism in Nanostructures................................ 61
3.2.1 Magnetism in Reduced Dimensions .................... 61
3.2.2 First Principals Calculational Scheme.................. 62
3.2.3 Magnetic Interlayer Exchange Coupling ................ 64
3.3 Transport Phenomena....................................... 66
3.3.1 Transport Theory ................................... 66
Diffusive and Coherent Transport Regime............... 67
Boltzmann Theory................................... 68
Residual Resistivity.................................. 69
Landauer Theory.................................... 70
3.3.2 Giant Magnetoresistance............................. 72
Basics.............................................. 72
Microscopic Origin................................... 73
Applications........................................ 77
3.3.3 Tunneling Magnetoresistance.......................... 78
Basics.............................................. 78
Microscopic Origin................................... 80
Applications........................................ 85
References...................................................... 86
4 Theoretical Investigation of Interfaces
S. Gemming, M. Schreiber........................................ 91
4.1 Interfaces Boundaries Between Two Phases................... 91
4.1.1 Introduction........................................ 92
4.1.2 Interactions......................................... 95
Coulomb Interaction................................. 95
Elastic Interaction................................... 96
Electron Transfer.................................... 97
Pauli Repulsion..................................... 98
Image Charge Interaction............................. 98
4.2 Theoretical Methods........................................ 98
4.2.1 Theory of the Electronic Structure..................... 99
Density Functional Theory............................ 99
Computational Details of Bulk State Calculations.......100
Density Functional Tight Binding Approaches ..........100
Contents XI
4.2.2 Classical Modelling..................................101
Image Charge Models................................101
Effective Many Body Potentials.......................102
Ionic Models........................................103
4.3 Homophase Boundaries......................................104
4.3.1 Pristine Boundaries..................................105
4.3.2 Non Stoichiometric and Doped Boundaries..............108
4.4 Heterophase Boundaries.....................................109
4.4.1 Wetting and Growth of Metal Layers...................110
4.4.2 Metal Ceramic Boundaries ...........................112
4.4.3 Reactive Metal Semiconductor Interfaces...............116
4.5 Summary and Outlook......................................118
References......................................................119
5 Electronic Structure and Transport
for Nanoscale Device Simulation
A. Trellakis, P. Vogl..............................................123
5.1 Introduction...............................................123
5.2 Electronic Structure of Semiconductors........................125
5.2.1 Bloch Theory and the Band Structure..................125
5.2.2 The k p Approxiniation ..............................127
5.2.3 Conduction and Valence Band Models..................128
5.3 Heterostructures............................................130
5.3.1 The Envelope Function Approximation.................130
5.3.2 Elastic Deformation and Strain........................131
5.3.3 Carrier Densities at Non Zero Temperature.............132
5.3.4 Charge Distributions and the Poisson Equation..........134
5.4 Carrier Transport in Nanostructures..........................135
5.4.1 Classical Ballistic Transport ..........................135
5.4.2 Scattering and the Boltzmann Equation................136
5.4.3 The Drift Diffusion Equations.........................138
5.4.4 Quantum Corrected Drift Diffusion....................139
5.4.5 Quantum Ballistic Transport..........................140
5.5 The nextnano3 Simulation Package...........................141
5.5.1 Capabilities Overview................................141
5.5.2 Numerical Methods..................................142
5.5.3 Example Application.................................144
References......................................................145
6 Metallic Nanocrystals and Their Dynamical Properties
Jens Boie Suck..................................................147
6.1 Introduction...............................................147
6.2 Production of Nanocrystalline Materials.......................150
6.3 Characterization of Nanocrystalline Materials..................155
XII Contents
6.4 Some General Properties of Grains
and Grain Boundaries of Nanocrystals.........................158
6.5 Some Examples of the Special Properties
of Nanocrystals.............................................160
6.5.1 Melting Temperature ................................160
6.5.2 Some Magnetic Properties
of Nanocrystalline Materials ..........................161
6.5.3 Some Mechanical Properties
of Nanocrystalline Materials ..........................164
6.6 Vibrational Properties
of Metallic Nanocrystalline Materials..........................168
6.6.1 General Remarks on the Atomic Dynamics
of Metallic Nanocrystals..............................168
6.6.2 Phonon Confinement.................................171
6.6.3 Grain Size Dependence of the Atomic Dynamics.........172
6.6.4 Comparison with the Atomic Dynamics
of Metallic Nanocrystals and the Related
Amorphous Solids...................................175
6.6.5 Specific Investigations Concerning the Contribution
of the Grain Boundaries and Surfaces
to the Observed Spectra..............................176
References......................................................184
Index..........................................................191
|
| adam_txt |
Contents
1 Computer Simulations of Undercooled Fluids and Glasses
K. Binder, D. Herzbach, J. Horbach, M.H. Miiser. 1
1.1 Introduction. 1
1.2 A Tutorial Review of the MD Technique. 4
1.2.1 The Verlet Algorithm. 4
1.2.2 How to Estimate Intensive Thermodynamic Variables
from Microcanonical MD Runs:
Realization of Other Ensembles . 7
1.2.3 Diffusion, Hydrodynamic Slowing Down. Einstein
and Green Kubo Relations. 9
1.3 A Comparative Test of Model Potentials for Silica. 12
1.4 Simulations of Molten and Glassy Silicon Dioxide. 2.'}
1.5 Mixtures of Silicon Dioxide with Sodium Oxide
and Aluminium Oxide. 27
1.6 Conclusions. 29
References . 30
2 Simulation of Inorganic Nanotubes
A.N. Enyashin, S. Gemming, G. Seifert . 33
2.1 Introduction. 33
2.2 Design of Inorganic Nanotubes. 34
2.3 General Criteria for the Stability of Inorganic Nanotubes. 38
2.4 Theoretical Prediction of the Properties
of Non Carbon Nanotubes. 40
2.4.1 Nanotubes of the IVA Group Elements. 41
2.4.2 Nanotubes of the VA Group Elements. 43
2.4.3 Nanotubes of Boron and Borides. 43
2.4.4 Nanotubes of Boron Nitride and its Analogues. 45
X Contents
2.4.5 Nanotubes of Chalcogenides . 47
2.4.6 Nanotubes of Oxides. 50
2.5 Conclusion. 54
References. 55
3 Spintronics: Transport Phenomena
in Magnetic Nanostructures
P. Zahn. 59
3.1 Introduction. 59
3.2 Magnetism in Nanostructures. 61
3.2.1 Magnetism in Reduced Dimensions . 61
3.2.2 First Principals Calculational Scheme. 62
3.2.3 Magnetic Interlayer Exchange Coupling . 64
3.3 Transport Phenomena. 66
3.3.1 Transport Theory . 66
Diffusive and Coherent Transport Regime. 67
Boltzmann Theory. 68
Residual Resistivity. 69
Landauer Theory. 70
3.3.2 Giant Magnetoresistance. 72
Basics. 72
Microscopic Origin. 73
Applications. 77
3.3.3 Tunneling Magnetoresistance. 78
Basics. 78
Microscopic Origin. 80
Applications. 85
References. 86
4 Theoretical Investigation of Interfaces
S. Gemming, M. Schreiber. 91
4.1 Interfaces Boundaries Between Two Phases. 91
4.1.1 Introduction. 92
4.1.2 Interactions. 95
Coulomb Interaction. 95
Elastic Interaction. 96
Electron Transfer. 97
Pauli Repulsion. 98
Image Charge Interaction. 98
4.2 Theoretical Methods. 98
4.2.1 Theory of the Electronic Structure. 99
Density Functional Theory. 99
Computational Details of Bulk State Calculations.100
Density Functional Tight Binding Approaches .100
Contents XI
4.2.2 Classical Modelling.101
Image Charge Models.101
Effective Many Body Potentials.102
Ionic Models.103
4.3 Homophase Boundaries.104
4.3.1 Pristine Boundaries.105
4.3.2 Non Stoichiometric and Doped Boundaries.108
4.4 Heterophase Boundaries.109
4.4.1 Wetting and Growth of Metal Layers.110
4.4.2 Metal Ceramic Boundaries .112
4.4.3 Reactive Metal Semiconductor Interfaces.116
4.5 Summary and Outlook.118
References.119
5 Electronic Structure and Transport
for Nanoscale Device Simulation
A. Trellakis, P. Vogl.123
5.1 Introduction.123
5.2 Electronic Structure of Semiconductors.125
5.2.1 Bloch Theory and the Band Structure.125
5.2.2 The k p Approxiniation .127
5.2.3 Conduction and Valence Band Models.128
5.3 Heterostructures.130
5.3.1 The Envelope Function Approximation.130
5.3.2 Elastic Deformation and Strain.131
5.3.3 Carrier Densities at Non Zero Temperature.132
5.3.4 Charge Distributions and the Poisson Equation.134
5.4 Carrier Transport in Nanostructures.135
5.4.1 Classical Ballistic Transport .135
5.4.2 Scattering and the Boltzmann Equation.136
5.4.3 The Drift Diffusion Equations.138
5.4.4 Quantum Corrected Drift Diffusion.139
5.4.5 Quantum Ballistic Transport.140
5.5 The nextnano3 Simulation Package.141
5.5.1 Capabilities Overview.141
5.5.2 Numerical Methods.142
5.5.3 Example Application.144
References.145
6 Metallic Nanocrystals and Their Dynamical Properties
Jens Boie Suck.147
6.1 Introduction.147
6.2 Production of Nanocrystalline Materials.150
6.3 Characterization of Nanocrystalline Materials.155
XII Contents
6.4 Some General Properties of Grains
and Grain Boundaries of Nanocrystals.158
6.5 Some Examples of the Special Properties
of Nanocrystals.160
6.5.1 Melting Temperature .160
6.5.2 Some Magnetic Properties
of Nanocrystalline Materials .161
6.5.3 Some Mechanical Properties
of Nanocrystalline Materials .164
6.6 Vibrational Properties
of Metallic Nanocrystalline Materials.168
6.6.1 General Remarks on the Atomic Dynamics
of Metallic Nanocrystals.168
6.6.2 Phonon Confinement.171
6.6.3 Grain Size Dependence of the Atomic Dynamics.172
6.6.4 Comparison with the Atomic Dynamics
of Metallic Nanocrystals and the Related
Amorphous Solids.175
6.6.5 Specific Investigations Concerning the Contribution
of the Grain Boundaries and Surfaces
to the Observed Spectra.176
References.184
Index.191 |
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| id | DE-604.BV022543442 |
| illustrated | Illustrated |
| index_date | 2024-07-02T18:11:05Z |
| indexdate | 2024-07-09T20:59:53Z |
| institution | BVB |
| isbn | 9783540479703 3540479708 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-015749846 |
| oclc_num | 85243692 |
| open_access_boolean | |
| owner | DE-703 DE-1051 DE-29T DE-634 DE-83 DE-11 DE-19 DE-BY-UBM |
| owner_facet | DE-703 DE-1051 DE-29T DE-634 DE-83 DE-11 DE-19 DE-BY-UBM |
| physical | XIV, 194 S. Ill., graph. Darst. |
| publishDate | 2007 |
| publishDateSearch | 2007 |
| publishDateSort | 2007 |
| publisher | Springer |
| record_format | marc |
| series | Springer series in materials science |
| series2 | Springer series in materials science |
| spelling | Materials for tomorrow theory, experiments and modelling S. Gemming ... (ed.) Berlin [u.a.] Springer 2007 XIV, 194 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Springer series in materials science 93 Nanomatériaux Science des matériaux Materials science Nanostructured materials Nanostrukturiertes Material (DE-588)4342626-8 gnd rswk-swf Hochleistungswerkstoff (DE-588)4312250-4 gnd rswk-swf Nanoröhre (DE-588)4844582-4 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Nanostrukturiertes Material (DE-588)4342626-8 s DE-604 Nanoröhre (DE-588)4844582-4 s Hochleistungswerkstoff (DE-588)4312250-4 s Gemming, Sibylle Sonstige oth Springer series in materials science 93 (DE-604)BV000683335 93 http://www.loc.gov/catdir/toc/fy0710/2006935255.html Inhaltsverzeichnis HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015749846&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Materials for tomorrow theory, experiments and modelling Springer series in materials science Nanomatériaux Science des matériaux Materials science Nanostructured materials Nanostrukturiertes Material (DE-588)4342626-8 gnd Hochleistungswerkstoff (DE-588)4312250-4 gnd Nanoröhre (DE-588)4844582-4 gnd |
| subject_GND | (DE-588)4342626-8 (DE-588)4312250-4 (DE-588)4844582-4 (DE-588)4143413-4 |
| title | Materials for tomorrow theory, experiments and modelling |
| title_auth | Materials for tomorrow theory, experiments and modelling |
| title_exact_search | Materials for tomorrow theory, experiments and modelling |
| title_exact_search_txtP | Materials for tomorrow theory, experiments and modelling |
| title_full | Materials for tomorrow theory, experiments and modelling S. Gemming ... (ed.) |
| title_fullStr | Materials for tomorrow theory, experiments and modelling S. Gemming ... (ed.) |
| title_full_unstemmed | Materials for tomorrow theory, experiments and modelling S. Gemming ... (ed.) |
| title_short | Materials for tomorrow |
| title_sort | materials for tomorrow theory experiments and modelling |
| title_sub | theory, experiments and modelling |
| topic | Nanomatériaux Science des matériaux Materials science Nanostructured materials Nanostrukturiertes Material (DE-588)4342626-8 gnd Hochleistungswerkstoff (DE-588)4312250-4 gnd Nanoröhre (DE-588)4844582-4 gnd |
| topic_facet | Nanomatériaux Science des matériaux Materials science Nanostructured materials Nanostrukturiertes Material Hochleistungswerkstoff Nanoröhre Aufsatzsammlung |
| url | http://www.loc.gov/catdir/toc/fy0710/2006935255.html http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015749846&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV000683335 |
| work_keys_str_mv | AT gemmingsibylle materialsfortomorrowtheoryexperimentsandmodelling |
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Inhaltsverzeichnis