Multiscale Materials Modelling: Fundamentals and Applications

✍ Scribed by Z Xiao Guo

• Tongue: English
• Leaves: 307
• Category: Library

✦ Synopsis

Multiscale materials modelling offers an integrated approach to modelling material behaviour across a range of scales from the electronic, atomic and microstructural up to the component level. As a result, it provides valuable new insights into complex structures and their properties, opening the way to develop new, multi-functional materials together with improved process and product designs. Multiscale materials modelling summarises some of the key techniques and their applications. The various chapters cover the spectrum of scales in modelling methodologies, including electronic structure calculations, mesoscale and continuum modelling. The book covers such themes as dislocation behaviour and plasticity as well as the modelling of structural materials such as metals, polymers and ceramics. With its distinguished editor and international team of contributors, Multiscale materials modelling will be a valuable reference for both the modelling community and those in industry wanting to know more about how multiscale materials modelling can help optimise product and process design.

✦ Table of Contents

1845690710......Page 1
Contents......Page 6
Contributor contact details......Page 10
1.1 Introduction......Page 14
1.2 Basic equations of electronic structure calculations......Page 15
1.3 Illustrative examples......Page 20
1.4 Conclusions......Page 32
1.5 Acknowledgments......Page 33
1.6 References......Page 34
2.1 Introduction......Page 38
2.2 Brief history......Page 40
2.3 Implementation......Page 41
2.4 Some current applications......Page 57
2.5 Extensions of current discrete dislocation dynamics trends......Page 67
2.7 References......Page 70
3.1 Introduction......Page 75
3.2 Model description......Page 76
3.3 Advantages and disadvantages......Page 89
3.4 Recent developments and future opportunities......Page 90
3.6 References......Page 92
4.1 Introduction......Page 97
4.2 Molecular dynamics simulation of grain growth......Page 100
4.3 Mesoscale simulation methodology......Page 110
4.4 Validation of mesoscale simulations......Page 116
4.5 Mesoscale simulation results......Page 119
4.6 Summary and conclusions......Page 127
4.8 References......Page 130
5.1 Introduction......Page 134
5.2 Representative volume element......Page 135
5.3 Homogenization techniques......Page 138
5.4 Computational micromechanics......Page 144
5.5 Multiscale coupling......Page 149
5.6 Future directions......Page 156
5.8 References......Page 157
6.1 Introduction......Page 161
6.2 Representations and models......Page 167
6.3 Grain-continuum approach......Page 174
6.4 Grain-continuum examples......Page 178
6.5 Opportunities......Page 187
6.6 References......Page 193
7.1 Introduction......Page 202
7.2 Automatic adaption: the QC method......Page 206
7.3 Kinematically identifying dislocations – the CADD method......Page 215
7.4 Challenges and future directions......Page 226
7.5 References......Page 228
8.1 Introduction to carbon nanotube dynamics......Page 233
8.2 Overlap TB/MD multiscale model......Page 234
8.3 Simulation results of carbon nanotubes under axial loading......Page 240
8.4 Introduction to hydrogen interaction with carbon nanostructures......Page 252
8.5 Hybrid calculations with multiscale ONIOM scheme......Page 254
8.6 Chemosorption of hydrogen atoms onto carbon nanotubes......Page 262
8.7 References......Page 272
9.1 Introduction......Page 274
9.2 Structural materials......Page 275
9.3 Metals......Page 277
9.4 Polymers......Page 286
9.5 Ceramics......Page 294
9.6 Time scales......Page 295
9.7 Future trends......Page 297
9.8 References......Page 298
Index......Page 301
Preface......Page 12