In-vitro materials design: modern atomistic simulation methods for engineers
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Weinheim
Wiley-VCH Verlag GmbH & Co. KGaA
[2015]
|
| Schlagworte: | |
| Online-Zugang: | Inhaltstext Inhaltsverzeichnis |
| Beschreibung: | X, 224 Seiten Illustrationen, Diagramme |
| ISBN: | 9783527334230 9783527667352 |
Internformat
MARC
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Datensatz im Suchindex
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|---|---|
| adam_text |
CONTENTS
PREFACE IX
PART I BASIC PHYSICAL AND MATHEMATICAL PRINCIPLES 1
1 INTRODUCTION 3
2 NEWTONIAN MECHANICS AND THERMODYNAMICS 5
2.1 EQUATION OF MOTION 5
2.2 ENERGY CONSERVATION 7
2.3 MANY BODY SYSTEMS 10
2.4 THERMODYNAMICS 11
3 OPERATORS AND FOURIER TRANSFORMATIONS 17
3.1 COMPLEX NUMBERS 17
3.2 OPERATORS 18
3.3 FOURIER TRANSFORMATION 20
4 QUANTUM MECHANICAL CONCEPTS 25
4.1 HEURISTIC DERIVATION 25
4.2 STATIONARY SCHRODINGER EQUATION 27
4.3 EXPECTATION VALUE AND UNCERTAINTY PRINCIPLE 28
5 CHEMICAL PROPERTIES AND QUANTUM THEORY 33
5.1 ATOMIC MODEL 33
5.2 MOLECULAR ORBITAL THEORY 39
6 CRYSTAL SYMMETRY AND BRAVAIS LATTICE 47
6.1 SYMMETRY IN NATURE 47
6.2 SYMMETRY IN MOLECULES 47
6.3 SYMMETRY IN CRYSTALS 49
6.4 BLOCH THEOREM AND BAND STRUCTURE 53
HTTP://D-NB.INFO/1065330715
VII
CONTENTS
PART II COMPUTATIONAL METHODS 57
7 INTRODUCTION 59
8 CLASSICAL SIMULATION METHODS 65
8.1 MOLECULAR MECHANICS 65
8.2 SIMPLE FORCE-FIELD APPROACH
68
8.3 REACTIVE FORCE-FIELD APPROACH 71
9 QUANTUM MECHANICAL SIMULATION METHODS 77
9.1 BORN-OPPENHEIMER APPROXIMATION AND PSEUDOPOTENTIALS 77
9.2 HARTREE-FOCK METHOD 80
9.3 DENSITY FUNCTIONAL THEORY 83
9.4 MEANING OF THE SINGLE-ELECTRON ENERGIES WITHIN DFT AND HF 85
9.5 APPROXIMATIONS FOR THE EXCHANGE-CORRELATION FUNCTIONAL
XC
88
9.5.1 LOCAL DENSITY APPROXIMATION
88
9.5.2 GENERALIZED GRADIENT APPROXIMATION 89
9.5.3 HYBRID FUNCTIONALS 90
9.6 WAVE FUNCTION REPRESENTATIONS 91
9.6.1 REAL-SPACE REPRESENTATION 91
9.6.2 PLANE WAVE REPRESENTATION 92
9.6.3 LOCAL BASIS SETS 93
9.6.4 COMBINED BASIS SETS 95
9.7 CONCEPTS BEYOND HF AND DFT 96
9.7.1 QUASIPARTICLE SHIFT AND THE GW APPROXIMATION 97
9.7.2 SCISSORS SHIFT 99
9.7.3 EXCITONIC EFFECTS 100
9.7.4 TDDFT 100
9.7.5 POST-HARTREE-FOCK METHODS 101
9.7.5.1 CONFIGURATION INTERACTION (CI) 102
9.7.5.2 COUPLED CLUSTER (CC) 102
9.7.5.3 MOLLER-PLESSET PERTURBATION THEORY (MPN) 103
10 MULTISCALE APPROACHES 105
10.1 COARSE-GRAINED APPROACHES 105
10.2 QM/MM APPROACHES 108
11 CHEMICAL REACTIONS 111
11.1 TRANSITION STATE THEORY 111
11.2 NUDGED ELASTIC BAND METHOD 114
CONTENTS | VII
PART III INDUSTRIAL APPLICATIONS 117
12 INTRODUCTION 119
13 MICROELECTRONIC CMOS
TECHNOLOGY 121
13.1 INTRODUCTION 121
13.2 WORK FUNCTION TUNABILITY IN HIGH
-AR
GATE STACKS 127
13.2.1 CONCRETE PROBLEM AND GOAL 127
13.2.2 SIMULATION APPROACH 129
13.2.3 MODELING OF THE BULK MATERIALS 129
13.2.4 CONSTRUCTION OF THE HKMG STACK MODEL 132
13.2.5 CALCULATION OF THE BAND ALIGNMENT 136
13.2.6 SIMULATION RESULTS AND PRACTICAL IMPACT 138
13.3 INFLUENCE OF DEFECT STATES IN HIGH-/: GATE STACKS 141
13.3.1 CONCRETE PROBLEM AND GOAL 141
13.3.2 SIMULATION APPROACH AND MODEL SYSTEM 144
13.3.3 CALCULATION OF THE CHARGE TRANSITION LEVEL 145
13.3.4 SIMULATION RESULTS AND PRACTICAL IMPACT 146
13.4 ULTRA-LOW-/: MATERIALS IN THE BACK-END-OF-LINE 149
13.4.1 CONCRETE PROBLEM AND GOAL 149
13.4.2 SIMULATION APPROACH 151
13.4.3 THE SILYLATION PROCESS: PRELIMINARY CONSIDERATIONS 153
13.4.4 SIMULATION RESULTS AND PRACTICAL IMPACT 155
14 MODELING OF CHEMICAL PROCESSES 159
14.1 INTRODUCTION 159
14.2 GAN CRYSTAL GROWTH 163
14.2.1 CONCRETE PROBLEM AND GOAL 163
14.2.2 SIMULATION APPROACH 165
14.2.3 REAXFF PARAMETER TRAINING SCHEME 166
14.2.4 SET OF TRAINING STRUCTURES: AB INITIO MODELING 168
14.2.5 MODEL SYSTEM FOR THE GROWTH SIMULATIONS 170
14.2.6 RESULTS AND PRACTICAL IMPACT 172
14.3 INTERCALATION OF IONS INTO CATHODE MATERIALS 174
14.3.1 CONCRETE PROBLEM AND GOAL 174
14.3.2 SIMULATION APPROACH 176
14.3.3 CALCULATION OF THE CELL VOLTAGE 178
14.3.4 OBTAINED STRUCTURAL PROPERTIES OF LI
R
V
2
O
S
178
14.3.5 RESULTS FOR THE CELL VOLTAGE 181
15 PROPERTIES OF NANOSTRUCTURED MATERIALS 183
15.1 INTRODUCTION 183
15.2 EMBEDDED PBTE QUANTUM DOTS 187
VIII
| CONTENTS
15.2.1 CONCRETE PROBLEM AND GOAL 187
15.2.2 SIMULATION APPROACH 188
15.2.3 EQUILIBRIUM CRYSTAL SHAPE AND WULFF CONSTRUCTION 190
15.2.4 MODELING OF THE EMBEDDED PBTE QUANTUM DOTS 191
15.2.5 OBTAINED STRUCTURAL PROPERTIES 194
15.2.6 INTERNAL ELECTRIC FIELDS AND THE QUANTUM CONFINED STARK EFFECT
195
15.3 NANOMAGNETISM 199
15.3.1 CONCRETE PROBLEM AND GOAL 199
15.3.2 CONSTRUCTION OF THE SILICON QUANTUM DOTS 200
15.3.3 AB INITIO SIMULATION APPROACH 203
15.3.4 CALCULATION OF THE FORMATION ENERGY 204
15.3.5 RESULTING STABILITY PROPERTIES 205
15.3.6 OBTAINED MAGNETIC PROPERTIES 206
REFERENCES 211
INDEX 221 |
| any_adam_object | 1 |
| author | Leitsmann, Roman 1979- Plänitz, Philipp 1979- Schreiber, Michael |
| author_GND | (DE-588)137814259 (DE-588)140876324 (DE-588)102006904X |
| author_facet | Leitsmann, Roman 1979- Plänitz, Philipp 1979- Schreiber, Michael |
| author_role | aut aut aut |
| author_sort | Leitsmann, Roman 1979- |
| author_variant | r l rl p p pp m s ms |
| building | Verbundindex |
| bvnumber | BV042335311 |
| classification_rvk | UQ 8000 VE 9670 VE 9850 ZM 3000 |
| ctrlnum | (OCoLC)901531944 (DE-599)DNB1065330715 |
| discipline | Chemie / Pharmazie Physik Werkstoffwissenschaften / Fertigungstechnik |
| format | Book |
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| indexdate | 2024-08-03T02:09:05Z |
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| isbn | 9783527334230 9783527667352 |
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| publisher | Wiley-VCH Verlag GmbH & Co. KGaA |
| record_format | marc |
| spelling | Leitsmann, Roman 1979- Verfasser (DE-588)137814259 aut In-vitro materials design modern atomistic simulation methods for engineers Roman Leitsmann, Philipp Plänitz and Michael Schreiber Weinheim Wiley-VCH Verlag GmbH & Co. KGaA [2015] © 2015 X, 224 Seiten Illustrationen, Diagramme txt rdacontent n rdamedia nc rdacarrier Mikroelektronik (DE-588)4039207-7 gnd rswk-swf Werkstoffkunde (DE-588)4079184-1 gnd rswk-swf Nanostruktur (DE-588)4204530-7 gnd rswk-swf Simulation (DE-588)4055072-2 gnd rswk-swf Computersimulation (DE-588)4148259-1 gnd rswk-swf Mikrosimulation (DE-588)4131395-1 gnd rswk-swf Industriedesign (DE-588)4072788-9 gnd rswk-swf Werkstoff (DE-588)4065579-9 gnd rswk-swf Mikrostruktur (DE-588)4131028-7 gnd rswk-swf (DE-588)4123623-3 Lehrbuch gnd-content Werkstoff (DE-588)4065579-9 s Nanostruktur (DE-588)4204530-7 s Industriedesign (DE-588)4072788-9 s Mikroelektronik (DE-588)4039207-7 s Mikrosimulation (DE-588)4131395-1 s DE-604 Werkstoffkunde (DE-588)4079184-1 s Computersimulation (DE-588)4148259-1 s Mikrostruktur (DE-588)4131028-7 s Simulation (DE-588)4055072-2 s Plänitz, Philipp 1979- Verfasser (DE-588)140876324 aut Schreiber, Michael Verfasser (DE-588)102006904X aut Erscheint auch als Online-Ausgabe, EPUB 978-3-527-66737-6 Erscheint auch als Online-Ausgabe, MOBI 978-3-527-66736-9 Erscheint auch als Online-Ausgabe, PDF 978-3-527-66738-3 X:MVB text/html http://deposit.dnb.de/cgi-bin/dokserv?id=5132953&prov=M&dok_var=1&dok_ext=htm Inhaltstext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027771955&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Leitsmann, Roman 1979- Plänitz, Philipp 1979- Schreiber, Michael In-vitro materials design modern atomistic simulation methods for engineers Mikroelektronik (DE-588)4039207-7 gnd Werkstoffkunde (DE-588)4079184-1 gnd Nanostruktur (DE-588)4204530-7 gnd Simulation (DE-588)4055072-2 gnd Computersimulation (DE-588)4148259-1 gnd Mikrosimulation (DE-588)4131395-1 gnd Industriedesign (DE-588)4072788-9 gnd Werkstoff (DE-588)4065579-9 gnd Mikrostruktur (DE-588)4131028-7 gnd |
| subject_GND | (DE-588)4039207-7 (DE-588)4079184-1 (DE-588)4204530-7 (DE-588)4055072-2 (DE-588)4148259-1 (DE-588)4131395-1 (DE-588)4072788-9 (DE-588)4065579-9 (DE-588)4131028-7 (DE-588)4123623-3 |
| title | In-vitro materials design modern atomistic simulation methods for engineers |
| title_auth | In-vitro materials design modern atomistic simulation methods for engineers |
| title_exact_search | In-vitro materials design modern atomistic simulation methods for engineers |
| title_full | In-vitro materials design modern atomistic simulation methods for engineers Roman Leitsmann, Philipp Plänitz and Michael Schreiber |
| title_fullStr | In-vitro materials design modern atomistic simulation methods for engineers Roman Leitsmann, Philipp Plänitz and Michael Schreiber |
| title_full_unstemmed | In-vitro materials design modern atomistic simulation methods for engineers Roman Leitsmann, Philipp Plänitz and Michael Schreiber |
| title_short | In-vitro materials design |
| title_sort | in vitro materials design modern atomistic simulation methods for engineers |
| title_sub | modern atomistic simulation methods for engineers |
| topic | Mikroelektronik (DE-588)4039207-7 gnd Werkstoffkunde (DE-588)4079184-1 gnd Nanostruktur (DE-588)4204530-7 gnd Simulation (DE-588)4055072-2 gnd Computersimulation (DE-588)4148259-1 gnd Mikrosimulation (DE-588)4131395-1 gnd Industriedesign (DE-588)4072788-9 gnd Werkstoff (DE-588)4065579-9 gnd Mikrostruktur (DE-588)4131028-7 gnd |
| topic_facet | Mikroelektronik Werkstoffkunde Nanostruktur Simulation Computersimulation Mikrosimulation Industriedesign Werkstoff Mikrostruktur Lehrbuch |
| url | http://deposit.dnb.de/cgi-bin/dokserv?id=5132953&prov=M&dok_var=1&dok_ext=htm http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027771955&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT leitsmannroman invitromaterialsdesignmodernatomisticsimulationmethodsforengineers AT planitzphilipp invitromaterialsdesignmodernatomisticsimulationmethodsforengineers AT schreibermichael invitromaterialsdesignmodernatomisticsimulationmethodsforengineers |