Multiscale Materials Modeling: Approaches to Full Multiscaling

by Siegfried Schmauder (Editor), Immanuel Schäfer (Editor)

Overview

This book presents current spatial and temporal multiscaling approaches of materials modeling. Recent results demonstrate the deduction of macroscopic properties at the device and component level by simulating structures and materials sequentially on atomic, micro- and mesostructural scales. The book covers precipitation strengthening and fracture processes in metallic alloys, materials that exhibit ferroelectric and magnetoelectric properties as well as biological, metal-ceramic and polymer composites. The progress which has been achieved documents the current state of art in multiscale materials modelling (MMM) on the route to full multi-scaling.

Contents:
Part I: Multi-time-scale and multi-length-scale simulations of precipitation and strengthening effects
Linking nanoscale and macroscale
Multiscale simulations on the coarsening of Cu-rich precipitates in α-Fe using kinetic Monte Carlo, Molecular Dynamics, and Phase-Field simulations
Multiscale modeling predictions of age hardening curves in Al-Cu alloys
Kinetic Monte Carlo modeling of shear-coupled motion of grain boundaries
Product Properties of a two-phase magneto-electric composite
Part II: Multiscale simulations of plastic deformation and fracture
Niobium/alumina bicrystal interface fracture
Atomistically informed crystal plasticity model for body-centred cubic iron
FE2AT ・ finite element informed atomistic simulations
Multiscale fatigue crack growth modeling for welded stiffened panels
Molecular dynamics study on low temperature brittleness in tungsten single crystals
Multi scale cellular automata and finite element based model for cold deformation and annealing of a ferritic-pearlitic microstructure
Multiscale simulation of the mechanical behavior of nanoparticle-modified polyamide composites
Part III: Multiscale simulations of biological and bio-inspired materials, bio-sensors and composites
Multiscale Modeling of Nano-Biosensors
Finite strain compressive behaviour of CNT/epoxy nanocomposites
Peptide・zinc oxide interaction

Product Details

ISBN-13:	9783110412512
Publisher:	De Gruyter
Publication date:	08/22/2016
Sold by:	Barnes & Noble
Format:	eBook
Pages:	346
File size:	37 MB
Note:	This product may take a few minutes to download.
Age Range:	18 Years

About the Author

Siegfried Schmauder and Immanuel Schäfer, Universität Stuttgart, Germany.

Table of Contents

List of contributing authors v

Preface xi

Part I Multi-time-scale and multi-length-scale simulations of precipitation and strengthening effects

1 Linking nanoscale and macroscale P. Kizler D. Uhlmann S. Schmauder 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

2 Multiscale simulations on the coarsening of Cu-rich precipitates in α-Fe using kinetic Monte Carlo, Molecular Dynamics, and Phase-Field simulations D. Molnar R. Mukherjee A. Choudhury A. Mora P. Binkele M. Selzer B. Nestler S. Schmauder 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

3 Multiscale modeling predictions of age hardening curves in Al-Cu alloys C.V. Singh 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 θ" 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 62

3.9 Summary and conclusion 65

4 Kinetic Monte Carlo modeling of shear-coupled motion of grain boundaries M. Prieto-Depedro I. Martin-Bragado J. Segurado 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

5 Product Properties of a two-phase magneto-electric composite M. Labusch M. Etier D. Lupascu J. Schröder M.-A. Keip 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

6 Coupled atomistic-continuum study of the effects of C atoms at ct-Fe dislocation cores K. Chockalingam R. Janisch A. Hartmaier 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

7 Niobium/alumina bicrystal interface fracture A. Siddiq S. Schmauder M. Rühle 135

7.1 Introduction 135

7.2 Concept of modeling 137

7.3 Results and discussion 141

7.4 Conclusions 148

8 Atomistically informed crystal plasticity model for body-centred cubic iron A. Koester A. Ma A. Hartmaier 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

9 FE2AT- finite element informed atomistic simulations J.J. Möller A. Prakash E. Bitzek 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

10 Multiscale fatigue crack growth modelling for welded stiffened panels Z. Bozic S. Schmauder M. Mlikota M. Hummel 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

11 Molecular dynamics study on low temperature brittleness in tungsten single crystals Y. Furuya H. Noguchi S. Schmauder 213

11.1 Introduction 213

11.2 A combined model of molecular dynamics with micromechanics 215

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

12 Multi scale cellular automata and finite element based model for cold deformation and annealing of a ferritic-pearlitic microstructure L. Madej M. Sitko K. Perzynski L. Sieradzki K. Radwanski R. Kuziak 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

13 Multiscale simulation of the mechanical behavior of nanoparticte-modified polyamide composites J. Wiedmaier W. Verestek U. Weber S. Schmauder 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

14 Multiscale Modeling of Nano-Biosensors C.-S. Chen Y.-C. Shih C.-C. Chou S.-W. Chang C. Liou 265

14.1 Top-down Information Passage 267

14.2 Bottom-up Information Passage 269

14.3 Conclusion 269

15 Finite strain compressive behaviour of CNT/epoxy nanocomposites D. Weldt L. Figiel 273

15.1 Introduction 273

15.2 Framework of modeling 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

16 Peptide-zinc oxide interaction I. Schäfer G. Lasko T. A. Do J. Pleiss U. Weber S. Schmauder 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

Editorial Reviews

"In most chapters, clear target properties which are important in recent industrial applications are shown and the modeling results are discussed with real experimental data. The enthusiasm of the computer scientists impressed me and gave recognition to the significance of multiscale modeling. [...] The combination of modeling methods with experimental approaches to atomic interaction, interface structure and electromagnetic characterization is expected to be actively pursued in the future."
Yoshiaki Fukushima in: Journal of Applied Crystallography 51 (2018) http://scripts.iucr.org/cgi-bin/paper?S1600576718001899

From the Publisher