First principles modelling of shape memory alloys: molecular dynamics simulations
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
Berlin [u.a.]
Springer
2012
|
| Schriftenreihe: | Springer series in materials science
163 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XV, 173 S. Ill., graph. Darst. |
| ISBN: | 9783642286186 |
Internformat
MARC
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| 245 | 1 | 0 | |a First principles modelling of shape memory alloys |b molecular dynamics simulations |c Oliver Kastner |
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Datensatz im Suchindex
| _version_ | 1804149495459479552 |
|---|---|
| adam_text | IMAGE 1
CONTENTS
1 PREPARATIONS 1
1.1 AN INTRODUCTION TO SHAPE MEMORY ALLOYS 1
1.1.1 THERMO-MECHANICAL PHENOMENA 1
1.1.2 MARTENSITIC TRANSFORMATIONS 3
1.1.3 MICROSTRUCTURES 4
1.1.4 SCALES 6
1.2 CRYSTALLOGRAPHIC THEORY 9
1.3 THERMODYNAMICS 11
1.3.1 PHASE STABILITY CRITERION 11
1.3.2 NUCLEATION AND HYSTERESIS 18
1.3.3 DYNAMICS O F ATOMIC ASSEMBLIES 21
1.3.4 STATISTICAL THERMODYNAMICS 23
1.4 ENGINEERING MODELS O F SMA 28
REFERENCES 29
2 THE METHOD O F MOLECULAR DYNAMICS SIMULATIONS 35
2.1 INTERACTION MODELS 35
2.2 NUMERICS 37
2.2.1 ACCURACY ISSUES 37
2.2.2 INTEGRATION SCHEMES 39
2.2.3 NON-DIMENSIONALISATION 41
2.2.4 THERMOSTATS 42
2.2.5 PERIODIC BOUNDARY CONDITIONS 45
2.2.6 PARRINELLO-RAHMAN 47
2.2.7 PARALLELISATION 49
2.2.8 MD SIMULATION COMPUTER PROGRAM 52
2.3 POST-PROCESSING 53
REFERENCES 55
X I I I
HTTP://D-NB.INFO/1019654937
IMAGE 2
XIV CONTENTS
3 2D MODEL MATERIAL 59
3.1 THE MODEL MATERIAL 59
3.2 INFINITE AND PERFECT SINGLE CRYSTALS 64
3.2.1 HARMONIC LIMIT: LINEARISED EQUATIONS OF MOTION 6 4
3.2.2 PHASE STABILITY OF 2D LATTICES 67
3.2.3 ENTROPIC STABILISATION O F AUSTENITE 71
3.3 CRYSTALLOGRAPHIC THEORY 74
3.4 THERMO-MECHANICAL PROPERTIES 74
3.4.1 INDIVIDUAL CRYSTALLITES 74
3.4.2 CHAINS OF CRYSTALLITES 77
REFERENCES 84
4 LATTICE TRANSFORMATIONS IN 2 D CRYSTALS 87
4.1 TEMPERATURE-INDUCED TRANSFORMATIONS 87
4.1.1 STRIP-SHAPED RECTANGLES 88
4.1.2 QUAD-SHAPED RECTANGLES 9 0
4.1.3 SUBSTRATE LAYERS 98
4.2 TRANSFORMATION DYNAMICS AND MICROSTRUCTURE 100
4.3 NUCLEATION OF MARTENSITE 102
4.3.1 SIMULATION SETUP 104
4.3.2 SIMULATION RESULT 105
4.3.3 NUCLEATION CENTRES 108
4.3.4 FREQUENCY ANALYSIS 110
4.3.5 PHASE SPACE ANALYSIS 118
4.3.6 ENTROPIC NUCLEATION BARRIER 120
4.4 TENSILE TESTING IN THE PSEUDO-ELASTIC REGIME 121
4.4.1 SIMULATION PROCEDURE 121
4.4.2 LOAD CONTROL MODE 123
4.4.3 DISPLACEMENT CONTROL MODE 129
4.5 TENSILE TESTING IN THE PSEUDO-PLASTIC REGIME 134
4.6 TRANSFORMATION CYCLES 137
4.6.1 PROCEDURE 137
4.6.2 REVERSE TRANSFORMATION OF THE 160,000-ATOM QUAD . . . . 139 4.6.3
CYCLIC TRANSFORMATION PROCESSES 139
4.7 HYSTERESIS AND FUNCTIONAL FATIGUE 145
4.7.1 THERMODYNAMIC HYSTERESIS 145
4.7.2 FUNCTIONAL FATIGUE 146
4.7.3 PREDICTED AND OBSERVED HYSTERESIS 146
REFERENCES 148
5 LATTICE TRANSFORMATIONS IN 3D CRYSTALS 151
5.1 3D LENNARD-JONES CRYSTALS 151
5.1.1 MODEL MATERIAL 151
5.1.2 PROCEDURE 153
5.1.3 RESULTS 154
IMAGE 3
CONTENTS X V
5.2 ZIRCONIUM CRYSTAL 157
5.2.1 MODEL 157
5.2.2 SIMULATION PROCEDURE 159
5.2.3 RESULTS 160
5.3 CONCLUSIONS 162
REFERENCES 162
6 CONCLUSIONS 165
REFERENCE 168
INDEX 169
|
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| illustrated | Illustrated |
| indexdate | 2024-07-10T00:23:56Z |
| institution | BVB |
| isbn | 9783642286186 |
| language | English |
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| physical | XV, 173 S. Ill., graph. Darst. |
| publishDate | 2012 |
| publishDateSearch | 2012 |
| publishDateSort | 2012 |
| publisher | Springer |
| record_format | marc |
| series | Springer series in materials science |
| series2 | Springer series in materials science |
| spelling | Kastner, Oliver 1969- Verfasser (DE-588)123139570 aut First principles modelling of shape memory alloys molecular dynamics simulations Oliver Kastner Berlin [u.a.] Springer 2012 XV, 173 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Springer series in materials science 163 Zugl.: Bochum, Univ., Habil.-Schr., 2012 Molekulardynamik (DE-588)4170370-4 gnd rswk-swf Memory-Legierung (DE-588)4120726-9 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Memory-Legierung (DE-588)4120726-9 s Molekulardynamik (DE-588)4170370-4 s DE-604 Erscheint auch als Online-Ausgabe 978-3-642-28619-3 Springer series in materials science 163 (DE-604)BV000683335 163 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025287597&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Kastner, Oliver 1969- First principles modelling of shape memory alloys molecular dynamics simulations Springer series in materials science Molekulardynamik (DE-588)4170370-4 gnd Memory-Legierung (DE-588)4120726-9 gnd |
| subject_GND | (DE-588)4170370-4 (DE-588)4120726-9 (DE-588)4113937-9 |
| title | First principles modelling of shape memory alloys molecular dynamics simulations |
| title_auth | First principles modelling of shape memory alloys molecular dynamics simulations |
| title_exact_search | First principles modelling of shape memory alloys molecular dynamics simulations |
| title_full | First principles modelling of shape memory alloys molecular dynamics simulations Oliver Kastner |
| title_fullStr | First principles modelling of shape memory alloys molecular dynamics simulations Oliver Kastner |
| title_full_unstemmed | First principles modelling of shape memory alloys molecular dynamics simulations Oliver Kastner |
| title_short | First principles modelling of shape memory alloys |
| title_sort | first principles modelling of shape memory alloys molecular dynamics simulations |
| title_sub | molecular dynamics simulations |
| topic | Molekulardynamik (DE-588)4170370-4 gnd Memory-Legierung (DE-588)4120726-9 gnd |
| topic_facet | Molekulardynamik Memory-Legierung Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025287597&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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