Interatomic bonding in solids: fundamentals, simulation, and applications
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Weinheim
Wiley-VCH
2013
|
| Schlagworte: | |
| Online-Zugang: | TUM01 Volltext Inhaltsverzeichnis |
| Beschreibung: | XIII, 306 S. Ill., graph. Darst. |
| ISBN: | 9781306203692 |
Internformat
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| 245 | 1 | 0 | |a Interatomic bonding in solids |b fundamentals, simulation, and applications |c Valim Levitin |
| 264 | 1 | |a Weinheim |b Wiley-VCH |c 2013 | |
| 300 | |a XIII, 306 S. |b Ill., graph. Darst. | ||
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Datensatz im Suchindex
| _version_ | 1804151773543268352 |
|---|---|
| adam_text | CONTENTS
PREFACE XI
1 INTRODUCTION 1
2 FROM CLASSICAL BODIES TO MICROSCOPIC PARTICLES 7
2.1 CONCEPTS OF QUANTUM PHYSICS 7
2.2 WAVE MOTION
11
2.3 WAVE FUNCTION
13
2.4 THE SCHRODINGER WAVE EQUATION
14
2.5 AN ELECTRON IN A SQUARE WELL: ONE-DIMENSIONAL CASE
16
2.6 ELECTRON IN A POTENTIAL RECTANGULAR BOX: FC-SPACE
18
3 ELECTRONS IN ATOMS 21
3.1 ATOMIC UNITS
21
3.2 ONE-ELECTRON ATOM: QUANTUM NUMBERS 22
3.3 MULTI-ELECTRON ATOMS
30
3.4 THE HARTREE THEORY
33
3.5 RESULTS OF THE HARTREE THEORY 35
3.6 THE HARTREE-FOCK APPROXIMATION 39
3.7 MULTI-ELECTRON ATOMS IN THE MENDELEEV PERIODIC TABLE
40
3.8 DIATOMIC MOLECULES
43
4 THE CRYSTAL LATTICE 49
4.1 CLOSE-PACKED STRUCTURES 49
4.2 SOME EXAMPLES OF CRYSTAL STRUCTURES
50
4.3 THE WIGNER-SEITZ CELL
53
4.4 RECIPROCAL LATTICE 54
4.5 THE BRILLOUIN ZONE 59
5 HOMOGENEOUS ELECTRON GAS AND SIMPLE METALS 63
5.1 GAS OF FREE ELECTRONS
64
5.2 PARAMETERS OF THE FREE-ELECTRON GAS 66
5.3 NOTIONS RELATED TO THE ELECTRON GAS 69
5.4 BULK MODULUS 69
5.5 ENERGY OF ELECTRONS
70
HTTP://D-NB.INFO/1036281159
VI |
CONTENTS
5.6
EXCHANGE ENERGY AND CORRELATION ENERGY 71
5.7
LOW-DENSITY ELECTRON GAS: WIGNER LATTICE 74
5.8
NEAR-FREE ELECTRON APPROXIMATION: PSEUDOPOTENTIALS 74
5.9
COHESIVE ENERGY OF SIMPLE METALS 77
6
ELECTRONS IN CRYSTALS AND THE BLOCH WAVES IN CRYSTALS 79
6.1
THE BLOCH WAVES 79
6.2
THE ONE-DIMENSIONAL KRONIG-PENNEY MODEL
82
6.3
BAND THEORY
85
6.4
GENERAL BAND STRUCTURE: ENERGY GAPS
87
6.5
CONDUCTORS, SEMICONDUCTORS, AND INSULATORS 91
6.6
CLASSES OF SOLIDS 92
7
CRITERIA OF STRENGTH OF INTERATOMIC BONDING 95
7.1
ELASTIC CONSTANTS 95
7.2
VOLUME AND PRESSURE AS FUNDAMENTAL VARIABLES: BULK MODULUS
98
7.3
AMPLITUDE OF LATTICE VIBRATION 98
7.4
THE DEBYE TEMPERATURE
102
7.5
MELTING TEMPERATURE
102
7.6
COHESIVE ENERGY
103
7.7
ENERGY OF VACANCY FORMATION AND SURFACE ENERGY
105
7.8
THE STRESS-STRAIN PROPERTIES IN ENGINEERING
106
8
SIMULATION OF SOLIDS STARTING FROM THE FIRST PRINCIPLES
( AH INITIO
MOD-
ELS) 109
8.1
MANY-BODY PROBLEM: FUNDAMENTALS
109
8.2
MILESTONES IN SOLUTION OF THE MANY-BODY PROBLEM
112
8.3
MORE OF THE HARTREE AND HARTREE-FOCK APPROXIMATIONS
112
8.4
DENSITY FUNCTIONAL THEORY
115
8.5
THE KOHN-SHAM AUXILIARY SYSTEM OF EQUATIONS
118
8.6
EXCHANGE-CORRELATION FUNCTIONAL
119
8.7
PLANE WAVE PSEUDOPOTENTIAL METHOD
121
8.8
ITERATIVE MINIMIZATION TECHNIQUE FOR TOTAL ENERGY CALCULATIONS
124
8.9
LINEARIZED AUGMENTED PLANE WAVE METHOD 127
9
FIRST-PRINCIPLE SIMULATION IN MATERIALS SCIENCE 131
9.1
STRENGTH CHARACTERISTICS OF SOLIDS
131
9.2
ENERGY OF VACANCY FORMATION
134
9.3
DENSITY OF STATES 135
9.4
PROPERTIES OF INTERMETALLIC COMPOUNDS
136
9.5
STRUCTURE, ELECTRON BANDS, AND SUPERCONDUCTIVITY OF MGB
2
138
9.6
EMBRITTLEMENT OF METALS BY TRACE IMPURITIES
142
10
AB INITIO
SIMULATION OF THE NI
3
AI-BASED SOLID SOLUTIONS
145
10.1
PHASES IN SUPERALLOYS
145
10.2
MEAN-SQUARE AMPLITUDES OF ATOMIC VIBRATIONS IN Y -BASED PHASES 147
10.3
SIMULATION OF THE INTERMETALLIC PHASES
148
CONTENTS
| VII
10.4 ELECTRON DENSITY
154
11 THE TIGHT-BINDING MODEL AND EMBEDDED-ATOM POTENTIALS 157
11.1 THE TIGHT-BINDING APPROXIMATION
157
11.2 THE PROCEDURE OF CALCULATIONS
160
11.3 APPLICATIONS OF THE TIGHT-BINDING METHOD
160
11.4 ENVIRONMENT-DEPENDENT TIGHT-BINDING POTENTIAL MODELS 162
11.5 EMBEDDED-ATOM POTENTIALS 166
11.6 THE EMBEDDING FUNCTION
168
11.7 INTERATOMIC PAIR POTENTIALS
170
12 LATTICE VIBRATION: THE FORCE COEFFICIENTS 175
12.1 DISPERSION CURVES AND THE BORN-VON KARMAN CONSTANTS
176
12.2 FOURIER TRANSFORMATION OF DISPERSION CURVES:
INTERPLANAR FORCE CONSTANTS
181
12.3 GROUP VELOCITY OF THE LATTICE WAVES
183
12.4 VIBRATION FREQUENCIES AND THE TOTAL ENERGY
187
13 TRANSITION METALS 193
13.1 COHESIVE ENERGY
194
13.2 THE RECTANGULAR D BAND MODEL OF COHESION
200
13.3 ELECTRONIC STRUCTURE
201
13.4 CRYSTAL STRUCTURES
205
13.5 BINARY INTERMETALLIC PHASES
205
13.6 VIBRATIONAL CONTRIBUTION TO STRUCTURE
211
14 SEMICONDUCTORS 215
14.1 STRENGTH AND FRACTURE
219
14.2 FRACTURE PROCESSES IN SILICON
223
14.3 GRAPHENE
224
14.4 NANOMATERIALS 227
15 MOLECULAR AND IONIC CRYSTALS 233
15.1 INTERACTION OF DIPOLES: THE VAN DER WAALS BOND
233
15.2 THE HYDROGEN BOND
236
15.3 STRUCTURE AND STRENGTH OF ICE 239
15.4 SOLID NOBLE GASES
242
15.5 COHESIVE ENERGY CALCULATION FOR NOBLE GAS SOLIDS
244
15.6 ORGANIC MOLECULAR CRYSTALS
246
15.7 MOLECULE-BASED NETWORKS
248
15.8 IONIC COMPOUNDS 250
16 HIGH-TEMPERATURE CREEP 253
16.1 EXPERIMENTAL DATA: EVOLUTION OF STRUCTURAL PARAMETERS
254
16.2 PHYSICAL MODEL
258
16.3 EQUATIONS TO THE MODEL
260
16.4 COMPARISON WITH THE EXPERIMENTAL DATA
261
VIIII
CONTENTS
17 FATIGUE OF METALS 263
17.1 CRACK INITIATION
264
17.2
PERIODS OF FATIGUE-CRACK PROPAGATION
267
17.3 FATIGUE FAILURE AT ATOMIC LEVEL 270
17.4 RUPTURE OF INTERATOMIC BONDING AT THE CRACK TIP 276
18 MODELING OF KINETIC PROCESSES 279
18.1 SYSTEM OF DIFFERENTIAL EQUATIONS 279
18.2 CRACK PROPAGATION
280
18.3 PARAMETERS TO BE STUDIED
281
18.4 RESULTS
282
APPENDIX A TABLE OF SYMBOLS 285
APPENDIX B WAVE PACKET AND THE CROUP AND PHASE VELOCITY 289
APPENDIX C SOLUTION OF EQUATIONS OF THE KRONIG-PENNEY MODEL 291
APPENDIX D CALCULATION OF THE ELASTIC MODULI 293
APPENDIX E VIBRATIONS OF ONE-DIMENSIONAL ATOMIC CHAIN 295
REFERENCES 299
INDEX 303
|
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| dewey-ones | 530 - Physics |
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| discipline | Geowissenschaften Physik Chemie |
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| indexdate | 2024-07-10T01:00:09Z |
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| isbn | 9781306203692 |
| language | English |
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| spelling | Levitin, Valim Verfasser (DE-588)1047360616 aut Interatomic bonding in solids fundamentals, simulation, and applications Valim Levitin Weinheim Wiley-VCH 2013 XIII, 306 S. Ill., graph. Darst. txt rdacontent c rdamedia cr rdacarrier Festkörper (DE-588)4016918-2 gnd rswk-swf Zwischenatomare Kraft (DE-588)4253455-0 gnd rswk-swf Festkörper (DE-588)4016918-2 s Zwischenatomare Kraft (DE-588)4253455-0 s DE-604 https://ebookcentral.proquest.com/lib/munchentech/detail.action?docID=1577464 Aggregator Volltext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027028790&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Levitin, Valim Interatomic bonding in solids fundamentals, simulation, and applications Festkörper (DE-588)4016918-2 gnd Zwischenatomare Kraft (DE-588)4253455-0 gnd |
| subject_GND | (DE-588)4016918-2 (DE-588)4253455-0 |
| title | Interatomic bonding in solids fundamentals, simulation, and applications |
| title_auth | Interatomic bonding in solids fundamentals, simulation, and applications |
| title_exact_search | Interatomic bonding in solids fundamentals, simulation, and applications |
| title_full | Interatomic bonding in solids fundamentals, simulation, and applications Valim Levitin |
| title_fullStr | Interatomic bonding in solids fundamentals, simulation, and applications Valim Levitin |
| title_full_unstemmed | Interatomic bonding in solids fundamentals, simulation, and applications Valim Levitin |
| title_short | Interatomic bonding in solids |
| title_sort | interatomic bonding in solids fundamentals simulation and applications |
| title_sub | fundamentals, simulation, and applications |
| topic | Festkörper (DE-588)4016918-2 gnd Zwischenatomare Kraft (DE-588)4253455-0 gnd |
| topic_facet | Festkörper Zwischenatomare Kraft |
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