Multiscale Materials Modeling: Approaches to Full Multiscaling

✍ Scribed by Siegfried Schmauder (editor); Immanuel Schäfer (editor)

• Publisher: De Gruyter
• Year: 2016
• Tongue: English
• Leaves: 346
• Category: Library

✦ Synopsis

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

• Covers a wide range of applications from fracture mechanics to magnetoelectric materials.
• Recent results on multi-time-scaling and multi-length-scaling are brought together to document the current state on the route to full multi-scaling.

✦ Table of Contents

Contents
List of contributing authors
Preface
Part I: Multi-time-scale and multi-length-scale simulations of precipitation and strengthening effects
1. Linking nanoscale and macroscale
1.1 Introduction
1.2 Nanoscale information from the material
1.3 Mesoscale theory
1.4 Micro:macroscale theory
1.5 Connection of length scales
1.6 Conclusions
2. Multiscale simulations on the coarsening of Cu-rich precipitates in a-Fe using kinetic Monte Carlo, Molecular Dynamics, and Phase-Field simulations
2.1 Introduction
2.2 Multiscale Approach
2.3 Simulation Methods and Applied Models
2.3.1 Cu-precipitation – Kinetic Monte-Carlo Simulations
2.3.2 Structural Coherency – Molecular Dynamics Simulations
2.3.3 Particle Coarsening – Phase-Field Method
2.4 Simulation Results
2.4.1 Kinetic Monte Carlo simulations and Broken-Bond Model
2.4.2 Molecular Dynamics simulations
2.4.3 Phase-Field Method Simulations
2.4.4 Phase-field Results
2.5 Conclusions
3. Multiscale modeling predictions of age hardening curves in Al-Cu alloys
3.1 Introduction
3.2 Atomistic modeling of precipitation hardening
3.2.1 Methodology
3.2.2 GP zone strengthening
3.2.3 ?" strengthening
3.3 Atomistic modeling of solute hardening
3.4 Dislocation dynamics model for macroscopic precipitate strength predictions
3.5 Modeling of precipitate kinetics
3.6 Age hardening predictions of Al-4 wt.% Cu aged at 110 °C
3.7 Effect of Cu concentration and aging temperature
3.8 Role of thermal activation and direct comparison to experiment
3.9 Summary and conclusion
4. Kinetic Monte Carlo modeling of shear-coupled motion of grain boundaries
4.1 Introduction
4.2 Dynamics of shear-coupled motion of grain boundaries and coupling modes
4.3 Molecular Dynamics
4.3.1 Computational procedure
4.3.2 Shear-coupled motion at low temperatures
4.3.3 Shear coupled motion at medium temperatures
4.3.4 Nudged elastic band calculations
4.4 Kinetic Monte Carlo
4.4.1 Simulation methodology
4.4.2 Simulation results and discussion
4.5 Concluding remarks
4.A Effective shear modulus for planar GBs: Application to [001] STGB contained in bicrystal structures
5. Product Properties of a two-phase magneto-electric composite
5.1 Introduction
5.2 Theoretical framework
5.2.1 Magneto-electro-mechanical boundary value problem
5.2.2 Constitutive framework on the microscale
5.2.3 Constitutive framework of ME composites on the macroscale
5.3 Synthesis and manufacturing of ME composites
5.3.1 Synthesis schemes
5.3.2 Synthesis results for 0-3 composites
5.3.3 Experimental details
5.4 Computational determination of magneto-electro-mechanical properties of ME composites
5.4.1 Computational characterization of the magneto-electro-mechanical properties of an ideal microstructure
5.4.2 Computational characterization of the magneto-electro-mechanical properties of a real microstructure
5.5 Conclusion
6. Coupled atomistic-continuum study of the effects of C atoms at a-Fe dislocation cores
6.1 Introduction
6.2 Coupling atomistic and continuum domains
6.2.1 Atomistic domain
6.2.2 Continuum domain
6.2.3 Coupling scheme
6.3 Verification by dislocation analysis
6.4 Carbon influence on critical stress
6.4.1 Screw dislocation
6.4.2 Edge dislocation
6.4.3 Discussion
6.5 Conclusion
Part II: Multiscale simulations of plastic deformation and fracture
7. Niobium/alumina bicrystal interface fracture
7.1 Introduction
7.2 Concept of modelling
7.3 Results and discussion
7.4 Conclusions
8. Atomistically informed crystal plasticity model for body-centred cubic iron
8.1 Introduction
8.2 Crystal plasticity approach
8.3 Atomistic studies
8.3.1 Orientation dependence of the critical stress
8.3.2 Influence of shear stresses perpendicular to the glide direction
8.3.3 Influence of tension and compression perpendicular to the glide direction
8.4 FEM study of a bcc iron single crystal
8.5 Sensitivity analysis of the flow rule parameters
8.6 Summary
9. FE2AT – finite element informed atomistic simulations
9.1 Introduction
9.2 Methodology of FE2AT
9.2.1 Atom-localization in a finite element mesh
9.2.2 Interpolation of nodal displacements
9.2.3 The FE2AT approach
9.3 Application examples
9.3.1 Bending of a nano-beam
9.3.2 Fracture
9.4 Discussion
9.5 Summary
10. Multiscale fatigue crack growth modelling for welded stiffened panels
10.1 Introduction
10.2 Molecular dynamics (MD) simulation of dislocation development in iron
10.2.1 Methods and model
10.2.2 Results and discussion
10.3 Microstructural crack nucleation and propagation
10.4 Modeling and simulation of crack propagation in welded stiffened panels
10.4.1 Specimen’s geometry and loading conditions
10.4.2 Modeling of welding residual stresses in a stiffened panel by using FEM
10.4.3 Stress intensity factors and fatigue crack growth rate
10.5 Conclusions
11. Molecular dynamics study on low temperature brittleness in tungsten single crystals
11.1 Introduction
11.2 A combined model of molecular dynamics with micromechanics
11.2.1 The principle of the combined model
11.2.2 Flexible boundary conditions using body forces
11.2.3 Transformation from an atomistic dislocation to an elastic dislocation
11.2.4 Movement of a molecular dynamics region with crack propagation
11.3 Simulation of a brittle fracture process in tungsten single crystals
11.3.1 Calculation conditions and additional procedures for the simulation of tungsten single crystals
11.3.2 Simulation results and size dependency of the molecular dynamics region on the results
11.4 Investigation of brittle fracture processes and temperature dependency of fracture toughness at low temperature
11.4.1 Simulation results at low temperature
11.4.2 A brittle fracture process
11.4.3 Temperature dependency of fracture toughness
11.5 Discussion
11.6 Conclusion
12. Multi scale cellular automata and finite element based model for cold deformation and annealing of a ferritic-pearlitic microstructure
12.1 Introduction
12.2 Experimental investigation of static recrystallization
12.3 Digital material representation of the ferritic-pearlitic microstructure
12.4 Multi scale model of rolling
12.5 Cellular automata model of static recrystallization
12.6 Conclusions
13. Multiscale simulation of the mechanical behavior of nanoparticle-modified polyamide composites
13.1 Introduction
13.2 Used Materials
13.3 RVE model – tensile test
13.4 Molecular dynamics simulations: Derivation of the traction separation law
13.5 Results and discussion
13.6 Conclusion and outlook
Part III: Multiscale simulations of biological and bio-inspired materials, bio-sensors and composites
14. Multiscale Modeling of Nano-Biosensors
14.1 Top-down Information Passage
14.2 Bottom-up Information Passage
14.3 Conclusion
15. Finite strain compressive behaviour of CNT/epoxy nanocomposites
15.1 Introduction
15.2 Framework of modelling
15.2.1 Representative volume elements (RVEs)
15.2.2 Computational homogenisation: RVE-to-macro transition
15.3 Results and discussion
15.3.1 Mesh convergence
15.3.2 RVE size and ensemble size
15.3.3 2D versus 3D RVE-based analyses of finite strain compressive behaviour of the nanocomposite
15.3.4 Computational time
15.3.5 Comparison with experiments
15.4 Conclusion
16. Peptide–zinc oxide interaction
16.1 Introduction
16.2 Material and Methods
16.2.1 Using MD simulations to estimate the adsorption affinity of the peptide
16.2.2 FEM simulations
16.3 Results and Discussion
16.3.1 MD-Simulations
16.3.2 Multiscale simulations
16.4 Conclusions
16.A Appendix
Index