Multiscale Materials Modeling: Approaches to Full Multiscaling

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