Multiscale materials modelling: Fundamentals and applications
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | German |
| Veröffentlicht: |
Cambridge
Woodhead Publ.
2007
|
| Ausgabe: | 1. publ. |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XII, 293 S. Ill., graph. Darst. |
| ISBN: | 9781845690717 9780849391101 |
Internformat
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Datensatz im Suchindex
| _version_ | 1804137330978586624 |
|---|---|
| adam_text | Contents
Contributor
contact
details
ix
Preface
xi
The role of
ab
initio electronic structure calculations
in multiscale modelling of materials
1
M. Sob,
Masaryk
University, Czech Republic and Academy of
Sciences of the Czech Republic
. 1
Introduction
1
.2
Basic equations of electronic structure calculations
2
.3
Illustrative examples
7
.4
Conclusions
19
.5
Acknowledgments
20
.6
References
21
2
Modelling of dislocation behaviour at the continuum
level
25
K. W.
Schwarz.
IBM Watson Research Center, USA
2.1
Introduction
25
2.2
Brief history
27
2.3
Implementation
28
2.4
Some current applications
44
2.5
Extensions of current discrete dislocation dynamics trends
54
2.6
Acknowledgments
57
2.7
References
57
3
Phase-field modelling of material
microstructure
62
L.-Q. Chen, Penn State University. USA
3.1
Introduction
62
3.2
Model description
63
3.3
Advantages and disadvantages
76
3.4
Recent developments and future opportunities
77
3.5
Acknowledgments
79
3.6
References
79
4
Mesoscale modelling of grain growth and
microstructure in polycrystalline materials
84
D. Moldovan, Louisiana State University, USA and D. Wolf,
Argonne National Laboratory, USA
4.1
Introduction
84
4.2
Molecular dynamics simulation of grain growth
87
4.3
Mesoscale simulation methodology
97
4.4
Validation of mesoscale simulations
103
4.5
Mesoscale simulation results
106
4.6
Summary and conclusions
114
4.7
Acknowledgments
117
4.8
References
117
5
Finite element and homogenization modelling of
materials
121
J. Llorca, C. Gonzalez and J.
Segurado.
Polytechnic-
University
oť
Madrid, Spain
5.1
Introduction
121
5.2
Representative volume element
122
5.3
Homogenization techniques
125
5.4
Computational micromechanics
131
5.5
Multiscale coupling
136
5.6
Future directions
143
5.7
Acknowledgments
144
5.8
References
144
6
Grain-continuum modelling of material behaviour
148
M.
О. В
loom
filli)
and T. S.
Cale, Rensselaer
Polytechnic Institute.
USA
6.1
Introduction
148
6.2
Representations and models
154
6.3
Grain-continuum approach
161
6.4
Grain-continuum examples
165
6.5
Opportunities
174
6.6
References
180
7
Coupled atomistic/continuum
modelling of plasticity
in materials
189
R.
E. Maxi;«.
Carleton
University. Canada
7.1
Introduction
189
7.2
Automatic adaption: the QC method
193
7.3
Kinematically identifying dislocations
-
the CADD
method
202
7.4
Challenges and future trends
213
7.5
References
215
8
Multiscale modelling of carbon nanostructures
220
T. Y. No. S. H.
YüAK.
and
Y.
X. Ren, Nanyang Technological
University. Singapore; and K. M.
Litw.
City University of
Hong Kong. Hong Kong
8.1
Introduction to carbon nanotube dynamics
220
8.2
Overlap
ТВ
/MD
multiscale model
221
8.3
Simulation results of carbon nanotubes under axial
loading
227
8.4
Introduction to hydrogen interaction with carbon
nanostructures
239
8.5
Hybrid calculations with multiscale ONIOM scheme
241
8.6
Chemosorption of hydrogen atoms onto carbon
nanotubes
249
8.7
References
259
9
Multiscale modelling of structural materials
261
26
1
262
264
273
281
282
284
285
index
288
D.
Portir.
QinetiQ. UK
9.1
Introduction
9.2
Structural materials
9.3
Metals
9.4
Polymers
9.5
Ceramics
9.6
Time scales
9.7
Future trends
9.8
References
|
| adam_txt |
Contents
Contributor
contact
details
ix
Preface
xi
The role of
ab
initio electronic structure calculations
in multiscale modelling of materials
1
M. Sob,
Masaryk
University, Czech Republic and Academy of
Sciences of the Czech Republic
. 1
Introduction
1
.2
Basic equations of electronic structure calculations
2
.3
Illustrative examples
7
.4
Conclusions
19
.5
Acknowledgments
20
.6
References
21
2
Modelling of dislocation behaviour at the continuum
level
25
K. W.
Schwarz.
IBM Watson Research Center, USA
2.1
Introduction
25
2.2
Brief history
27
2.3
Implementation
28
2.4
Some current applications
44
2.5
Extensions of current discrete dislocation dynamics trends
54
2.6
Acknowledgments
57
2.7
References
57
3
Phase-field modelling of material
microstructure
62
L.-Q. Chen, Penn State University. USA
3.1
Introduction
62
3.2
Model description
63
3.3
Advantages and disadvantages
76
3.4
Recent developments and future opportunities
77
3.5
Acknowledgments
79
3.6
References
79
4
Mesoscale modelling of grain growth and
microstructure in polycrystalline materials
84
D. Moldovan, Louisiana State University, USA and D. Wolf,
Argonne National Laboratory, USA
4.1
Introduction
84
4.2
Molecular dynamics simulation of grain growth
87
4.3
Mesoscale simulation methodology
97
4.4
Validation of mesoscale simulations
103
4.5
Mesoscale simulation results
106
4.6
Summary and conclusions
114
4.7
Acknowledgments
117
4.8
References
117
5
Finite element and homogenization modelling of
materials
121
J. Llorca, C. Gonzalez and J.
Segurado.
Polytechnic-
University
oť
Madrid, Spain
5.1
Introduction
121
5.2
Representative volume element
122
5.3
Homogenization techniques
125
5.4
Computational micromechanics
131
5.5
Multiscale coupling
136
5.6
Future directions
143
5.7
Acknowledgments
144
5.8
References
144
6
Grain-continuum modelling of material behaviour
148
M.
О. В
loom
filli)
and T. S.
Cale, Rensselaer
Polytechnic Institute.
USA
6.1
Introduction
148
6.2
Representations and models
154
6.3
Grain-continuum approach
161
6.4
Grain-continuum examples
165
6.5
Opportunities
174
6.6
References
180
7
Coupled atomistic/continuum
modelling of plasticity
in materials
189
R.
E. Maxi;«.
Carleton
University. Canada
7.1
Introduction
189
7.2
Automatic adaption: the QC method
193
7.3
Kinematically identifying dislocations
-
the CADD
method
202
7.4
Challenges and future trends
213
7.5
References
215
8
Multiscale modelling of carbon nanostructures
220
T. Y. No. S. H.
YüAK.
and
Y.
X. Ren, Nanyang Technological
University. Singapore; and K. M.
Litw.
City University of
Hong Kong. Hong Kong
8.1
Introduction to carbon nanotube dynamics
220
8.2
Overlap
ТВ
/MD
multiscale model
221
8.3
Simulation results of carbon nanotubes under axial
loading
227
8.4
Introduction to hydrogen interaction with carbon
nanostructures
239
8.5
Hybrid calculations with multiscale ONIOM scheme
241
8.6
Chemosorption of hydrogen atoms onto carbon
nanotubes
249
8.7
References
259
9
Multiscale modelling of structural materials
261
26
1
262
264
273
281
282
284
285
index
288
D.
Portir.
QinetiQ. UK
9.1
Introduction
9.2
Structural materials
9.3
Metals
9.4
Polymers
9.5
Ceramics
9.6
Time scales
9.7
Future trends
9.8
References |
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| index_date | 2024-07-02T19:37:52Z |
| indexdate | 2024-07-09T21:10:35Z |
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| isbn | 9781845690717 9780849391101 |
| language | German |
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| spelling | Multiscale materials modelling Fundamentals and applications Ed. by Z. Xiao Guo 1. publ. Cambridge Woodhead Publ. 2007 XII, 293 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Mathematisches Modell Continuum mechanics Electronic structure Mathematical models Materials Mathematical models Werkstoff (DE-588)4065579-9 gnd rswk-swf Mikrostruktur (DE-588)4131028-7 gnd rswk-swf Mehrskalenanalyse (DE-588)4416235-2 gnd rswk-swf Mathematisches Modell (DE-588)4114528-8 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Werkstoff (DE-588)4065579-9 s Mikrostruktur (DE-588)4131028-7 s Mathematisches Modell (DE-588)4114528-8 s Mehrskalenanalyse (DE-588)4416235-2 s DE-604 Guo, Z. Xiao Sonstige oth Digitalisierung UB Augsburg application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016285603&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Multiscale materials modelling Fundamentals and applications Mathematisches Modell Continuum mechanics Electronic structure Mathematical models Materials Mathematical models Werkstoff (DE-588)4065579-9 gnd Mikrostruktur (DE-588)4131028-7 gnd Mehrskalenanalyse (DE-588)4416235-2 gnd Mathematisches Modell (DE-588)4114528-8 gnd |
| subject_GND | (DE-588)4065579-9 (DE-588)4131028-7 (DE-588)4416235-2 (DE-588)4114528-8 (DE-588)4143413-4 |
| title | Multiscale materials modelling Fundamentals and applications |
| title_auth | Multiscale materials modelling Fundamentals and applications |
| title_exact_search | Multiscale materials modelling Fundamentals and applications |
| title_exact_search_txtP | Multiscale materials modelling Fundamentals and applications |
| title_full | Multiscale materials modelling Fundamentals and applications Ed. by Z. Xiao Guo |
| title_fullStr | Multiscale materials modelling Fundamentals and applications Ed. by Z. Xiao Guo |
| title_full_unstemmed | Multiscale materials modelling Fundamentals and applications Ed. by Z. Xiao Guo |
| title_short | Multiscale materials modelling |
| title_sort | multiscale materials modelling fundamentals and applications |
| title_sub | Fundamentals and applications |
| topic | Mathematisches Modell Continuum mechanics Electronic structure Mathematical models Materials Mathematical models Werkstoff (DE-588)4065579-9 gnd Mikrostruktur (DE-588)4131028-7 gnd Mehrskalenanalyse (DE-588)4416235-2 gnd Mathematisches Modell (DE-588)4114528-8 gnd |
| topic_facet | Mathematisches Modell Continuum mechanics Electronic structure Mathematical models Materials Mathematical models Werkstoff Mikrostruktur Mehrskalenanalyse Aufsatzsammlung |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016285603&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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