Atomistic simulation study on silicon carbide precipitation in silicon:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
2011
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| Schlagworte: | |
| Online-Zugang: | Volltext https://nbn-resolving.org/urn:nbn:de:bvb:384-opus4-16189 Inhaltsverzeichnis |
| Beschreibung: | XII, 142 S. Ill., graph. Darst. |
Internformat
MARC
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| 245 | 1 | 0 | |a Atomistic simulation study on silicon carbide precipitation in silicon |c von Frank Zirkelbach |
| 264 | 1 | |c 2011 | |
| 300 | |a XII, 142 S. |b Ill., graph. Darst. | ||
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| 502 | |a Augsburg, Univ., Diss., 2012 | ||
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| 650 | 0 | 7 | |a Diffusion |0 (DE-588)4012277-3 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Siliciumcarbid |0 (DE-588)4055009-6 |2 gnd |9 rswk-swf |
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| 650 | 0 | 7 | |a Silicium |0 (DE-588)4077445-4 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Molekulardynamik |0 (DE-588)4170370-4 |2 gnd |9 rswk-swf |
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Datensatz im Suchindex
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|---|---|
| adam_text | IMAGE 1
CONTENTS
CONTENTS III
LIST O F FIGURES V I
LIST O F TABLES X I
1 INTRODUCTION 1
2 R E V I E W O F T H E SILICON C A R B O N C O M P O U N D 3
2.1 STRUCTURE, PROPERTIES AND APPLICATIONS OF SILICON CARBIDE 3
2.2 FABRICATION OF SILICON CARBIDE 6
2.2.1 SIC BULK CRYSTAL GROWTH 7
2.2.2 SIC EPITAXIAL THIN FILM GROWTH 8
2.2.3 ION BEAM SYNTHESIS OF CUBIC SILICON CARBIDE 11
2.3 SUBSTOICHIOMETRIC CONCENTRATIONS OF CARBON IN CRYSTALLINE SILICON 13
2.3.1 CARBON AS AN IMPURITY IN SILICON 14
2.3.2 SUPPRESSION OF TRANSIENT ENHANCED DIFFUSION OF DOPANT SPECIES 14
2.3.3 STRAINED SILICON AND SILICON HETEROSTRUCTURES 14
2.4 ASSUMED SILICON CARBIDE CONVERSION MECHANISMS 15
3 BASIC PRINCIPLES O F UTILIZED SIMULATION TECHNIQUES 1 9
3.1 MOLECULAR DYNAMICS SIMULATIONS 20
3.1.1 INTRODUCTION TO MOLECULAR DYNAMICS SIMULATIONS 20
3.1.2 INTERACTION POTENTIALS FOR SILICON AND CARBON 21
3.1.3 VERLET INTEGRATION 24
3.1.4 STATISTICAL ENSEMBLES 25
3.2 DENSITY FUNCTIONAL THEORY 26
3.2.1 BORN-OPPENHEIMER APPROXIMATION 26
3.2.2 HOHENBERG-KOHN THEOREM AND VARIATIONAL PRINCIPLE 26
3.2.3 KOHN-SHAM SYSTEM 27
3.2.4 APPROXIMATIONS FOR EXCHANGE AND CORRELATION 28
3.2.5 PLANE-WAVE BASIS SET 29
3.2.6 PSEUDOPOTENTIALS 31
3.2.7 BRILLOUIN ZONE SAMPLING 32
3.2.8 STRUCTURAL RELAXATION AND HELLMANN-FEYNMAN THEOREM 32
3.3 MODELING OF POINT DEFECTS 33
3.4 MIGRATION PATHS AND DIFFUSION BARRIERS 34
III
HTTP://D-NB.INFO/1025393597
IMAGE 2
IV CONTENTS
4 D E T A I L S O F SIMULATION PARAMETERS A N D T E S T CALCULATIONS 3 7
4.1 D F T CALCULATIONS 37
4.1.1 SUPERCELL 38
4.1.2 BRILLOUIN ZONE SAMPLING 38
4.1.3 ENERGY CUT-OFF 39
4.1.4 POTENTIAL AND EXCHANGE-CORRELATION FUNCTIONAL 39
4.1.5 LATTICE CONSTANTS AND COHESIVE ENERGIES 40
4.2 CLASSICAL POTENTIAL MD 40
4.2.1 TIME STEP 42
4.2.2 3C-SIC PRECIPITATE IN C-SI 42
5 P O I N T DEFECTS I N SILICON 4 9
5.1 SILICON SELF-INTERSTITIALS 49
5.2 CARBON POINT DEFECTS IN SILICON 53
5.2.1 DEFECT STRUCTURES IN A NUTSHELL 53
5.2.2 C (100) DUMBBELL INTERSTITIAL CONFIGURATION 56
5.2.3 BOND-CENTERED INTERSTITIAL CONFIGURATION 59
5.3 MIGRATION OF THE CARBON INTERSTITIAL 61
5.3.1 MIGRATION PATHS OBTAINED BY FIRST-PRINCIPLES CALCULATIONS 61
5.3.2 MIGRATION DESCRIBED BY CLASSICAL POTENTIAL CALCULATIONS 65
5.3.3 CONCLUSIONS 69
5.4 COMBINATION OF POINT DEFECTS AND RELATED DIFFUSION PROCESSES 69
5.4.1 PAIRS OF C; (100)-TYPE INTERSTITIALS 69
5.4.2 COMBINATIONS OF THE C; (100) AND C S T Y P E 76
5.4.3 COMBINATIONS OF A CJ ( 1 0 0 ) D B AND VACANCY 80
5.4.4 COMBINATIONS OF SIJ AND C S 85
5.5 MOBILITY OF THE SILICON SELF-INTERSTITIAL 88
5.6 APPLICABILITY: COMPETITION OF CJ AND C S -SIJ 90
5.7 CONCLUSIONS CONCERNING THE SIC CONVERSION MECHANISM 91
6 SILICON CARBIDE PRECIPITATION SIMULATIONS 9 3
6.1 SIMULATIONS AT TEMPERATURES USED IN IBS 93
6.2 LIMITATIONS OF CONVENTIONAL MD AND SHORT RANGE POTENTIALS 98
6.3 INCREASED TEMPERATURE SIMULATIONS 100
6.3.1 LOW C CONCENTRATION SIMULATIONS 100
6.3.2 HIGH C CONCENTRATION SIMULATIONS 104
6.3.3 CONCLUSIONS CONCERNING THE USAGE OF INCREASED TEMPERATURES 106
6.4 CONCLUSIONS CONCERNING THE SIC CONVERSION MECHANISM 107
7 S U M M A R Y A N D CONCLUSIONS 1 0 9
A FORCE EVALUATION FOR T H E T H R E E B O D Y TERSOFF P O T E N T I A L
1 1 7
A . L FORM OF THE TERSOFF POTENTIAL AND ITS DERIVATIVE 117
A.2 DERIVATIVE OF VIJ WITH RESPECT TO 118
A.3 DERIVATIVE OF VJI WITH RESPECT T O R* 118
A.4 DERIVATIVE OF VJK WITH RESPECT T O R J 119
A.5 IMPLEMENTATION ISSUES 119
IMAGE 3
CONTENTS V
A.5.1 DERIVATIVE OF VIJ WITH RESPECT TO R J 120
A.5.2 DERIVATIVE OF VIJ WITH RESPECT TO 120
A.5.3 CODE REALIZATION 120
B MODIFICATIONS T O T H E V A S P C O D E 1 2 3
B . L DESCRIPTION 123
B.2 MODE OF OPERATION 123
C DESCRIPTION O F PROGRAMS A N D T O O L S 1 2 5
C.L CONTENTS OF THE POSIC PROGRAM SUITE 125
C . L . L THE MOLECULAR DYNAMICS APPLICATION 125
C.L.2 POSTPROCESSING TOOLS 125
C.2 VASP UTILITIES 126
C.2.1 OPERATING VASP 126
C.2.2 POSTPROCESSING UTILITIES 126
REFERENCES 1 2 7
CURRICULUM V I T A E 1 3 7
LIST O F PUBLICATIONS 1 3 8
ACKNOWLEDGMENT 1 4 0
|
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| ctrlnum | (OCoLC)796272547 (DE-599)BVBBV040240912 |
| discipline | Physik |
| format | Thesis Book |
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| spelling | Zirkelbach, Frank 1977- Verfasser (DE-588)1023165074 aut Atomistic simulation study on silicon carbide precipitation in silicon von Frank Zirkelbach 2011 XII, 142 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Augsburg, Univ., Diss., 2012 Kohlenstoff (DE-588)4164538-8 gnd rswk-swf Diffusion (DE-588)4012277-3 gnd rswk-swf Siliciumcarbid (DE-588)4055009-6 gnd rswk-swf Gitterbaufehler (DE-588)4125030-8 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Computersimulation (DE-588)4148259-1 gnd rswk-swf Silicium (DE-588)4077445-4 gnd rswk-swf Molekulardynamik (DE-588)4170370-4 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Kohlenstoff (DE-588)4164538-8 s Silicium (DE-588)4077445-4 s Siliciumcarbid (DE-588)4055009-6 s Gitterbaufehler (DE-588)4125030-8 s Diffusion (DE-588)4012277-3 s Dichtefunktionalformalismus (DE-588)4258514-4 s Molekulardynamik (DE-588)4170370-4 s Computersimulation (DE-588)4148259-1 s DE-604 Erscheint auch als Online-Ausgabe urn:nbn:de:bvb:384-opus4-16189 http://opus.bibliothek.uni-augsburg.de/opus4/frontdoor/index/index/docId/1618 Verlag kostenfrei Volltext https://nbn-resolving.org/urn:nbn:de:bvb:384-opus4-16189 Resolving-System DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025097117&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Zirkelbach, Frank 1977- Atomistic simulation study on silicon carbide precipitation in silicon Kohlenstoff (DE-588)4164538-8 gnd Diffusion (DE-588)4012277-3 gnd Siliciumcarbid (DE-588)4055009-6 gnd Gitterbaufehler (DE-588)4125030-8 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Computersimulation (DE-588)4148259-1 gnd Silicium (DE-588)4077445-4 gnd Molekulardynamik (DE-588)4170370-4 gnd |
| subject_GND | (DE-588)4164538-8 (DE-588)4012277-3 (DE-588)4055009-6 (DE-588)4125030-8 (DE-588)4258514-4 (DE-588)4148259-1 (DE-588)4077445-4 (DE-588)4170370-4 (DE-588)4113937-9 |
| title | Atomistic simulation study on silicon carbide precipitation in silicon |
| title_auth | Atomistic simulation study on silicon carbide precipitation in silicon |
| title_exact_search | Atomistic simulation study on silicon carbide precipitation in silicon |
| title_full | Atomistic simulation study on silicon carbide precipitation in silicon von Frank Zirkelbach |
| title_fullStr | Atomistic simulation study on silicon carbide precipitation in silicon von Frank Zirkelbach |
| title_full_unstemmed | Atomistic simulation study on silicon carbide precipitation in silicon von Frank Zirkelbach |
| title_short | Atomistic simulation study on silicon carbide precipitation in silicon |
| title_sort | atomistic simulation study on silicon carbide precipitation in silicon |
| topic | Kohlenstoff (DE-588)4164538-8 gnd Diffusion (DE-588)4012277-3 gnd Siliciumcarbid (DE-588)4055009-6 gnd Gitterbaufehler (DE-588)4125030-8 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Computersimulation (DE-588)4148259-1 gnd Silicium (DE-588)4077445-4 gnd Molekulardynamik (DE-588)4170370-4 gnd |
| topic_facet | Kohlenstoff Diffusion Siliciumcarbid Gitterbaufehler Dichtefunktionalformalismus Computersimulation Silicium Molekulardynamik Hochschulschrift |
| url | http://opus.bibliothek.uni-augsburg.de/opus4/frontdoor/index/index/docId/1618 https://nbn-resolving.org/urn:nbn:de:bvb:384-opus4-16189 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025097117&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT zirkelbachfrank atomisticsimulationstudyonsiliconcarbideprecipitationinsilicon |