Multiscale materials modeling: approaches to full multiscaling
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| Other Authors: | , |
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| Format: | Book |
| Language: | English |
| Published: |
Berlin ; Boston
De Gruyter
[2016]
|
| Subjects: | |
| Online Access: | Verlag Inhaltsverzeichnis |
| Physical Description: | XX, 326 Seiten Illustrationen, Diagramme (teilweise farbig) |
| ISBN: | 9783110412369 9783110412468 |
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| 245 | 1 | 0 | |a Multiscale materials modeling |b approaches to full multiscaling |c edited by Siegfried Schmauder and Immanuel Schäfer |
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| adam_text | CONTENTS
LIST OF CONTRIBUTING AUTHORS* V
PREFACE * XI
PART I: MULTI-TIME-SCALE AND MULTI-LENGTH-SCALE SIMULATIONS
OF PRECIPITATION AND STRENGTHENING EFFECTS
P. KIZLER, D. UHLMANN, AND S. SCHMAUDER
1 LINKING NANOSCALE AND MACROSCALE * 3
1.1 INTRODUCTION
-----
3
1.2 NANOSCALE INFORMATION FROM THE MATERIAL * 4
1.3 MESOSCALE THEORY * 6
1.4 MICRO:MACROSCALE THEORY * 8
1.5 CONNECTION OF LENGTH SCALES * 10
1.6 CONCLUSIONS * 11
D. MOLNAR, R. MUKHERJEE, A. CHOUDHURY, A. MORA, P. BINKELE, M. SELZER,
B. NESTLER,
AND S. SCHMAUDER
2 MULTISCALE SIMULATIONS ON THE COARSENING OF CU-RICH PRECIPITATES
IN A-FE USING KINETIC MONTE CARLO, MOLECULAR DYNAMICS,
AND PHASE-FIELD SIMULATIONS * 15
2.1 INTRODUCTION
-----
15
2.2 MULTISCALE APPROACH * 16
2.3 SIMULATION METHODS AND APPLIED MODELS * 17
2.3.1 CU-PRECIPITATION - KINETIC MONTE-CARLO SIMULATIONS * 17
2.3.2 STRUCTURAL COHERENCY - MOLECULAR DYNAMICS SIMULATIONS
-----
18
2.3.3 PARTICLE COARSENING - PHASE-FIELD METHOD * 19
2.4 SIMULATION RESULTS
------
22
2.4.1 KINETIC MONTE CARLO SIMULATIONS AND BROKEN-BOND MODEL * 22
2.4.2 MOLECULAR DYNAMICS SIMULATIONS * 25
2.4.3 PHASE-FIELD METHOD SIMULATIONS * 25
2.4.4 PHASE-FIELD RESULTS * 27
2.5 CONCLUSIONS * 32
C. V. SINGH
3 MULTISCALE MODELING PREDICTIONS OF AGE HARDENING CURVES
IN AL-CU ALLOYS * 37
3.1 INTRODUCTION * 37
3.2 ATOMISTIC MODELING OF PRECIPITATION HARDENING * 39
3.2.1 METHODOLOGY * 39
3.2.2 GP ZONE STRENGTHENING * 41
3.2.3
6
STRENGTHENING * 46
3.3 ATOMISTIC MODELING OF SOLUTE HARDENING* 48
3.4 DISLOCATION DYNAMICS MODEL FOR MACROSCOPIC PRECIPITATE
STRENGTH PREDICTIONS * 50
3.5 MODELING OF PRECIPITATE KINETICS * 53
3.6 AGE HARDENING PREDICTIONS OF AL-4 WT.% CU AGED AT 110 C * 54
3.7 EFFECT OF CU CONCENTRATION AND AGING TEMPERATURE * 58
3.8 ROLE OF THERMAL ACTIVATION AND DIRECT COMPARISON TO EXPERIMENT *
3.9 SUMMARY AND CONCLUSION * 65
M. PRIETO-DEPEDRO, I. MARTIN-BRAGADO, AND J. SEGURADO
4 KINETIC MONTE CARLO MODELING OF SHEAR-COUPLED MOTION
OF GRAIN BOUNDARIES
* 73
4.1 INTRODUCTION * 73
4.2 DYNAMICS OF SHEAR-COUPLED MOTION OF GRAIN BOUNDARIES
AND COUPLING MODES * 75
4.3 MOLECULAR DYNAMICS * 77
4.3.1 COMPUTATIONAL PROCEDURE * 77
4.3.2 SHEAR-COUPLED MOTION AT LOW TEMPERATURES * 78
4.3.3 SHEAR COUPLED MOTION AT MEDIUM TEMPERATURES * 80
4.3.4 NUDGED ELASTIC BAND CALCULATIONS * 83
4.4 KINETIC MONTE CARLO * 83
4.4.1 SIMULATION METHODOLOGY * 84
4.4.2 SIMULATION RESULTS AND DISCUSSION * 85
4.5 CONCLUDING REMARKS * 88
4.A EFFECTIVE SHEAR MODULUS FOR PLANAR GBS: APPLICATION TO [001] STGB
CONTAINED IN BICRYSTAL STRUCTURES * 89
M. LABUSCH, M. ETIER, D. LUPASCU, J. SCHRODER, AND M.-A. KEIP
5 PRODUCT PROPERTIES OF A TWO-PHASE MAGNETO-ELECTRIC COMPOSITE
* 93
5.1 INTRODUCTION * 93
5.2 THEORETICAL FRAMEWORK * 96
5.2.1 MAGNETO-ELECTRO-MECHANICAL BOUNDARY VALUE PROBLEM * 96
5.2.2 CONSTITUTIVE FRAMEWORK ON THE MICROSCALE
-----
98
5.2.3 CONSTITUTIVE FRAMEWORK OF ME COMPOSITES ON THE MACROSCALE * 99
5.3 SYNTHESIS AND MANUFACTURING OF ME COMPOSITES * 100
5.3.1 SYNTHESIS SCHEMES * 100
5.3.2 SYNTHESIS RESULTS FOR 0-3 COMPOSITES * 101
5.3.3 EXPERIMENTAL DETAILS * 102
5.4 COMPUTATIONAL DETERMINATION OF MAGNETO-ELECTRO-MECHANICAL PROPERTIES
OF ME COMPOSITES
-----
103
5.4.1 COMPUTATIONAL CHARACTERIZATION OF THE MAGNETO-ELECTRO-MECHANICAL
PROPERTIES OF AN IDEAL MICROSTRUCTURE * 104
5.4.2 COMPUTATIONAL CHARACTERIZATION OF THE MAGNETO-ELECTRO-MECHANICAL
PROPERTIES OF A REAL MICROSTRUCTURE * 106
5.5 CONCLUSION * 110
K. CHOCKALINGAM, R. JANISCH, AND A. HARTMAIER
6 COUPLED ATOMISTIC-CONTINUUM STUDY OF THE EFFECTS OF C ATOMS
AT A-FE DISLOCATION CORES * 115
6.1 INTRODUCTION * 115
6.2 COUPLING ATOMISTIC AND CONTINUUM DOMAINS * 117
6.2.1 ATOMISTIC DOMAIN * 117
6.2.2 CONTINUUM DOMAIN * 118
6.2.3 COUPLING SCHEME * 119
6.3 VERIFICATION BY DISLOCATION ANALYSIS * 122
6.4 CARBON INFLUENCE ON CRITICAL STRESS * 126
6.4.1 SCREW DISLOCATION * 126
6.4.2 EDGE DISLOCATION * 128
6.4.3 DISCUSSION
-----
129
6.5 CONCLUSION
-----
129
PART II: MULTISCALE SIMULATIONS OF PLASTIC DEFORMATION AND FRACTURE
A. SIDDIQ, S. SCHMAUDER, AND M. RUBLE
7 NIOBIUM/ALUMINA BICRYSTAL INTERFACE FRACTURE
* 135
7.1 INTRODUCTION * 135
7.2 CONCEPT OF MODELLING * 137
7.3 RESULTS AND DISCUSSION * 141
7.4 CONCLUSIONS * 148
A. KOESTER, A. MA, AND A. HARTMAIER
8 ATOMISTICALLY INFORMED CRYSTAL PLASTICITY MODEL
FOR BODY-CENTRED CUBIC IRON
* 151
8.1 INTRODUCTION * 151
8.2 CRYSTAL PLASTICITY APPROACH * 152
8.3 ATOMISTIC STUDIES * 154
8.3.1 ORIENTATION DEPENDENCE OF THE CRITICAL STRESS * 156
8.3.2 INFLUENCE OF SHEAR STRESSES PERPENDICULAR TO THE GLIDE DIRECTION *
157
8.3.3 INFLUENCE OF TENSION AND COMPRESSION PERPENDICULAR TO THE GLIDE
DIRECTION * 158
8.4 FEM STUDY OF A BCC IRON SINGLE CRYSTAL * 161
8.5 SENSITIVITY ANALYSIS OF THE FLOW RULE PARAMETERS * 164
8.6 SUMMARY * 164
J. J. MOLLER, A. PRAKASH, AND E. BITZEK
9 FE2AT - FINITE ELEMENT INFORMED ATOMISTIC SIMULATIONS * 167
9.1 INTRODUCTION * 167
9.2 METHODOLOGY OF
FE2AT
-----
170
9.2.1 ATOM-LOCALIZATION IN A FINITE ELEMENT MESH * 171
9.2.2 INTERPOLATION OF NODAL DISPLACEMENTS * 172
9.2.3 THE
FE2AT
APPROACH * 174
9.3 APPLICATION EXAMPLES * 176
9.3.1 BENDING OF A NANO-BEAM * 176
9.3.2 FRACTURE * 181
9.4 DISCUSSION * 186
9.5 SUMMARY * 187
Z. BOZIC, 5. SCHMAUDER, M. MLIKOTA, AND M. HUMMEL
10 MULTISCALE FATIGUE CRACK GROWTH MODELLING
FOR WELDED STIFFENED PANELS * 191
10.1 INTRODUCTION* 191
10.2 MOLECULAR DYNAMICS (MD) SIMULATION OF DISLOCATION DEVELOPMENT
IN IRON * 194
10.2.1 METHODS AND MODEL * 194
10.2.2 RESULTS AND DISCUSSION * 195
10.3 MICROSTRUCTURAL CRACK NUCLEATION AND PROPAGATION * 197
10.4 MODELING AND SIMULATION OF CRACK PROPAGATION
IN WELDED STIFFENED PANELS * 199
10.4.1 SPECIMEN*S GEOMETRY AND LOADING CONDITIONS * 200
10.4.2 MODELING OF WELDING RESIDUAL STRESSES IN A STIFFENED PANEL
BY USING FEM
-----
201
10.4.3 STRESS INTENSITY FACTORS AND FATIGUE CRACK GROWTH RATE * 203
10.5 CONCLUSIONS * 208
Y. FURUYA, H. NOGUCHI, AND S. SCHMAUDER
11 MOLECULAR DYNAMICS STUDY ON LOW TEMPERATURE BRITTLENESS
IN TUNGSTEN SINGLE CRYSTALS * 213
11.1 INTRODUCTION * 213
11.2 A COMBINED MODEL OF MOLECULAR DYNAMICS WITH MICROMECHANICS *
11.2.1 THE PRINCIPLE OF THE COMBINED MODEL * 215
11.2.2 FLEXIBLE BOUNDARY CONDITIONS USING BODY FORCES * 217
11.2.3 TRANSFORMATION FROM AN ATOMISTIC DISLOCATION
TO AN ELASTIC DISLOCATION * 217
11.2.4 MOVEMENT OF A MOLECULAR DYNAMICS REGION WITH CRACK
PROPAGATION * 218
11.3 SIMULATION OF A BRITTLE FRACTURE PROCESS
IN TUNGSTEN SINGLE CRYSTALS * 219
11.3.1 CALCULATION CONDITIONS AND ADDITIONAL PROCEDURES FOR THE
SIMULATION
OF TUNGSTEN SINGLE CRYSTALS * 219
11.3.2 SIMULATION RESULTS AND SIZE DEPENDENCY
OF THE MOLECULAR DYNAMICS REGION ON THE RESULTS * 223
11.4 INVESTIGATION OF BRITTLE FRACTURE PROCESSES AND TEMPERATURE
DEPENDENCY
OF FRACTURE TOUGHNESS AT LOW TEMPERATURE * 225
11.4.1 SIMULATION RESULTS AT LOW TEMPERATURE * 225
11.4.2 A BRITTLE FRACTURE PROCESS * 227
11.4.3 TEMPERATURE DEPENDENCY OF FRACTURE TOUGHNESS * 229
11.5 DISCUSSION * 230
11.6 CONCLUSION * 231
L. MADE), M. SITKO, K. PERZYNSKI, L. SIERADZKI, K. RADWANSKI, AND R.
KUZIAK
12 MULTI SCALE CELLULAR AUTOMATA AND FINITE ELEMENT BASED MODEL
FOR COLD DEFORMATION AND ANNEALING
OF A FERRITIC-PEARLITIC MICROSTRUCTURE * 235
12.1 INTRODUCTION * 235
12.2 EXPERIMENTAL INVESTIGATION OF STATIC RECRYSTALLIZATION * 237
12.3 DIGITAL MATERIAL REPRESENTATION OF THE FERRITIC-PEARLITIC
MICROSTRUCTURE * 243
12.4 MULTI SCALE MODEL OF ROLLING * 245
12.5 CELLULAR AUTOMATA MODEL OF STATIC RECRYSTALLIZATION * 246
12.6 CONCLUSIONS * 251
J. WIEDMAIER, W. VERESTEK, U. WEBER, AND S. SCHMAUDER
13 MULTISCALE SIMULATION OF THE MECHANICAL BEHAVIOR OF
NANOPARTICLE-MODIFIED
POLYAMIDE COMPOSITES
* 255
13.1 INTRODUCTION * 255
13.2 USED MATERIALS * 256
13.3 RVE MODEL - TENSILE TEST * 256
13.4 MOLECULAR DYNAMICS SIMULATIONS: DERIVATION
OF THE TRACTION SEPARATION LAW * 258
13.5 RESULTS AND DISCUSSION * 260
13.6 CONCLUSION AND OUTLOOK * 261
PART III: MULTISCALE SIMULATIONS OF BIOLOGICAL AND BIO-INSPIRED
MATERIALS, BIO-SENSORS AND COMPOSITES
C. -S. CHEN, Y.-C. SHIH, C.-C. CHOU, S.-W. CHANG, AND C. LIOU
14 MULTISCALE MODELING OF NANO-BIOSENSORS * 265
14.1 TOP-DOWN INFORMATION PASSAGE * 267
14.2 BOTTOM-UP INFORMATION PASSAGE * 269
14.3 CONCLUSION * 269
D. WEIDT AND T. FIGIEL
15 FINITE STRAIN COMPRESSIVE BEHAVIOUR OF CNT/EPOXY NANOCOMPOSITES * 273
15.1 INTRODUCTION * 273
15.2 FRAMEWORK OF MODELLING * 275
15.2.1 REPRESENTATIVE VOLUME ELEMENTS (RVES) * 276
15.2.2 COMPUTATIONAL HOMOGENISATION: RVE-TO-MACRO TRANSITION * 280
15.3 RESULTS AND DISCUSSION * 281
15.3.1 MESH CONVERGENCE * 282
15.3.2 RVE SIZE AND ENSEMBLE SIZE * 284
15.3.3 2D VERSUS 3D RVE-BASED ANALYSES OF FINITE STRAIN COMPRESSIVE
BEHAVIOUR
OF THE NANOCOMPOSITE * 289
15.3.4 COMPUTATIONAL TIME * 298
15.3.5 COMPARISON WITH EXPERIMENTS * 298
15.4 CONCLUSION * 299
I. SCHSFER, G. LASKO, T. A. DO, J. PLEISS, U. WEBER, AND S. SCHMAUDER
16 PEPTIDE-ZINC OXIDE INTERACTION * 303
16.1 INTRODUCTION * 303
16.2 MATERIAL AND METHODS * 305
16.2.1 USING MD SIMULATIONS TO ESTIMATE THE ADSORPTION AFFINITY
OF THE PEPTIDE * 305
16.2.2 FEM SIMULATIONS
-----
306
16.3 RESULTS AND DISCUSSION * 310
16.3.1 MD-SIMULATIONS * 310
16.3.2 MULTISCALE SIMULATIONS * 312
16.4 CONCLUSIONS
-----
317
16.A APPENDIX * 319
INDEX * 323
|
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| author2 | Schmauder, Siegfried 1956- Schäfer, Immanuel |
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| id | DE-604.BV043690919 |
| illustrated | Illustrated |
| indexdate | 2024-07-10T07:32:37Z |
| institution | BVB |
| isbn | 9783110412369 9783110412468 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-029103589 |
| oclc_num | 958163544 |
| open_access_boolean | |
| owner | DE-29T DE-11 DE-703 |
| owner_facet | DE-29T DE-11 DE-703 |
| physical | XX, 326 Seiten Illustrationen, Diagramme (teilweise farbig) |
| publishDate | 2016 |
| publishDateSearch | 2016 |
| publishDateSort | 2016 |
| publisher | De Gruyter |
| record_format | marc |
| spelling | Multiscale materials modeling approaches to full multiscaling edited by Siegfried Schmauder and Immanuel Schäfer Berlin ; Boston De Gruyter [2016] © 2016 XX, 326 Seiten Illustrationen, Diagramme (teilweise farbig) txt rdacontent n rdamedia nc rdacarrier Werkstoff (DE-588)4065579-9 gnd rswk-swf Mehrskalenmodell (DE-588)7600619-0 gnd rswk-swf Biosensor (DE-588)4193016-2 gnd rswk-swf Bruchverhalten (DE-588)4121051-7 gnd rswk-swf Aushärtung (DE-588)4133897-2 gnd rswk-swf Verfestigung (DE-588)4187686-6 gnd rswk-swf Plastische Deformation (DE-588)4115572-5 gnd rswk-swf Biomaterial (DE-588)4267769-5 gnd rswk-swf Werkstoff (DE-588)4065579-9 s Verfestigung (DE-588)4187686-6 s Aushärtung (DE-588)4133897-2 s Plastische Deformation (DE-588)4115572-5 s Bruchverhalten (DE-588)4121051-7 s Mehrskalenmodell (DE-588)7600619-0 s DE-604 Biosensor (DE-588)4193016-2 s Biomaterial (DE-588)4267769-5 s Schmauder, Siegfried 1956- (DE-588)1035422530 edt Schäfer, Immanuel edt Erscheint auch als Online-Ausgabe, EPUB 978-3-11-041251-2 Erscheint auch als Online-Ausgabe, PDF 978-3-11-041245-1 http://www.degruyter.com/search?f_0=isbnissn&q_0=9783110412369&searchTitles=true Verlag DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029103589&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Multiscale materials modeling approaches to full multiscaling Werkstoff (DE-588)4065579-9 gnd Mehrskalenmodell (DE-588)7600619-0 gnd Biosensor (DE-588)4193016-2 gnd Bruchverhalten (DE-588)4121051-7 gnd Aushärtung (DE-588)4133897-2 gnd Verfestigung (DE-588)4187686-6 gnd Plastische Deformation (DE-588)4115572-5 gnd Biomaterial (DE-588)4267769-5 gnd |
| subject_GND | (DE-588)4065579-9 (DE-588)7600619-0 (DE-588)4193016-2 (DE-588)4121051-7 (DE-588)4133897-2 (DE-588)4187686-6 (DE-588)4115572-5 (DE-588)4267769-5 |
| title | Multiscale materials modeling approaches to full multiscaling |
| title_auth | Multiscale materials modeling approaches to full multiscaling |
| title_exact_search | Multiscale materials modeling approaches to full multiscaling |
| title_full | Multiscale materials modeling approaches to full multiscaling edited by Siegfried Schmauder and Immanuel Schäfer |
| title_fullStr | Multiscale materials modeling approaches to full multiscaling edited by Siegfried Schmauder and Immanuel Schäfer |
| title_full_unstemmed | Multiscale materials modeling approaches to full multiscaling edited by Siegfried Schmauder and Immanuel Schäfer |
| title_short | Multiscale materials modeling |
| title_sort | multiscale materials modeling approaches to full multiscaling |
| title_sub | approaches to full multiscaling |
| topic | Werkstoff (DE-588)4065579-9 gnd Mehrskalenmodell (DE-588)7600619-0 gnd Biosensor (DE-588)4193016-2 gnd Bruchverhalten (DE-588)4121051-7 gnd Aushärtung (DE-588)4133897-2 gnd Verfestigung (DE-588)4187686-6 gnd Plastische Deformation (DE-588)4115572-5 gnd Biomaterial (DE-588)4267769-5 gnd |
| topic_facet | Werkstoff Mehrskalenmodell Biosensor Bruchverhalten Aushärtung Verfestigung Plastische Deformation Biomaterial |
| url | http://www.degruyter.com/search?f_0=isbnissn&q_0=9783110412369&searchTitles=true http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029103589&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT schmaudersiegfried multiscalematerialsmodelingapproachestofullmultiscaling AT schaferimmanuel multiscalematerialsmodelingapproachestofullmultiscaling |