Contributing authors |
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XVII | |
Acknowledgements |
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XXI | |
1 Introduction |
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Paul D. Bons, Mark W. Jessell and Daniel Koehn |
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1.1 Historical background |
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1.1.1 Simulation of lattice-preferred orientations |
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1.1.2 Simulation of crystal growth in veins |
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1.1.3 Simulation of rigid objects |
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1.2 Why numerical simulation of microstructures? |
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1.3 Time and length scaling, resolution |
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1.4 Numerical opportunities and challenges |
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2 Numerical methods |
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Paul D. Bons, Daniel Koehn and Mark W. Jessell |
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2.1.2 Variables and parameters |
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2.1.4 Boundary conditions |
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2.2 Lattice data structures: Monte Carlo, Ising, Potts, etc. |
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2.2.1 Introduction to Monte Carlo Principle |
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2.2.5 Lattice-Gas and Lattice-Boltzmann method |
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2.4 Finite Difference method |
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2.4.2 Explicit Finite Difference method |
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2.4.3 Implicit Finite Difference method |
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2.4.4 The Crank-Nicholson scheme |
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2.4.5 Final remarks on the Finite Difference method |
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2.5 Finite Element method |
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2.6 Phase Field modelling |
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2.7 Molecular and Dislocation Dynamics |
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2.7.2 Modelling of dislocations |
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2.8 Lattice-Spring models |
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2.8.2 Normal and Angular Force models |
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2.8.3 Elastic Beam models |
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2.8.4 Discrete Element models with contact forces |
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2.8.5 Fracturing or failure |
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3 Microprocess Simulations |
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Daniel Koehn, Mark W. Jessell and Paul D. Bons |
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Lynn Evans, Mark W. Jessell, Paul D. Bons and Daniel Koehn |
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3.1.2 The Elle Data Structure |
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3.1.4 Precompiled Binaries |
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3.1.7 Microprocess Simulation |
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3.2 Garnet - biotite cation exchange |
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Youngdo Park, Lynn Evans, Dal Park and Jin-Han Ree |
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3.2.1 Phenomenological observation |
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3.2.4 Driving forces, controls and governing equations |
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3.2.5 Possible and actual simulation techniques |
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3.2.6 Implementation in Elle |
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3.2.7 Example Elle Run: garnet-biotite cation exchange |
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3.3 Subgrain growth Potts model |
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Sandra Piazolo and Mark W. Jessell |
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3.3.1 Phenomenological observations |
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3.3.2 Natural examples and experiments |
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3.3.4 Driving forces, controls and governing equations |
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3.3.5 Possible and actual simulation techniques |
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3.3.6 Implementation in Elle |
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3.4 Nucleation and subgrain formation |
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Sandra Piazolo and Mark W. Jessell |
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3.4.1 Phenomenological observations |
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3.4.4 Driving forces, controls and governing equations |
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3.4.5 Possible and actual simulation techniques |
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3.4.6 Implementation in Elle |
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3.5 Grain boundary migration |
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Paul D. Bons, Mark W. Jessell and Jens Becker |
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3.5.1 Phenomenological observations |
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3.5.4 Driving forces, controls and governing equations |
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3.5.5 Possible and actual simulation techniques |
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3.5.6 Implementation in Elle |
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3.5.7 Example Elle Run: Grain growth |
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3.5.8 Alternative implementations in Elle |
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Paul D. Bons and Daniel Koehn |
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3.6.1 Phenomenological Observations |
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3.6.2 Modeling of vein microstructures |
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3.7 Melt processes during grain growth |
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Jens Becker and Paul D. Bons |
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3.7.1 Phenomenological observations |
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3.7.5 Possible and actual techniques |
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3.7.6 Implementation in Elle |
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3.8 Basil: stress and deformation in a viscous material |
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Greg Houseman, Terence Barr and Lynn Evans |
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3.8.2 Formulation and assumptions |
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3.8.4 Porphyroblast example solution |
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3.8.5 Implementation in Elle: Growth and deformation of a porphyroblast |
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3.9 A hybrid FEM/Taylor Bishop Hill method |
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3.9.2 Models of Lattice Rotation during Deformation |
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3.9.3 Implementation in Elle |
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John Wheeler and Judy Ford |
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3.10.1 Phenomenological observation |
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3.10.3 Inferred processes |
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3.10.4 Driving forces, controls and governing equations |
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3.10.5 Possible simulation techniques |
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3.10.6 Implementation in DiffForm |
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3.10.7 Simple example and description of input parameters |
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3.11.1 Phenomenological observations |
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3.11.3 Inferred processes |
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3.11.4 Driving forces, controls and governing equations |
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3.11.5 Possible and actual simulation techniques |
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3.11.6 Implementation in Elle |
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3.12 Fluid solid reactions |
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3.12.1 Phenomenological observations |
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3.12.3 Inferred processes |
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3.12.4 Driving forces, controls and governing equations |
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3.12.5 Possible and actual simulation techniques |
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3.12.6 Implementation in Elle |
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3.13 Solid-solid phase transitions and heat conduction |
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Till Sachau and Daniel Koehn |
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3.13.1 Phenomenological observations |
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3.13.3 Driving forces, equations describing the system |
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3.13.4 Possible simulation techniques |
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3.13.5 Implementation in Elle |
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4 Case studies and coupling of processes |
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Mark W. Jessell, Daniel Koehn and Paul D. Bons |
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4.1 Grain shapes and sizes during static grain coarsening in salt |
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Mark W. Jessell, Janos L. Urai and Oliver Schenk |
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4.1.1 Anisotropic grain growth |
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4.1.2 Implementation in Elle |
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4.2 Dynamic recrystallisation and crystalline plasticity |
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4.2.2 Theoretical background and implementation in Elle |
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4.2.6 Discussion of technique |
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4.3 Localisation of deformation |
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Mark W. Jessell, Esteban Siebert, Paul D. Bons, Lynn Evans and Sandra Piazolo |
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4.3.2 Implementation in Elle |
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4.3.3 Experimental Results |
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4.4 Reactions and fracturing |
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4.4.1 Overview of phenomenon |
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4.4.2 Implementation in Elle |
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4.5 Combined phase transition and heat diffusion |
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Till Sachau and Daniel Koehn |
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4.6 Visco-elastic and brittle deformation |
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Daniel Koehn and Till Sachau |
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4.6.1 Overview of phenomenon |
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4.6.2 Implementation in Elle |
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4.7 Strain localisation and rigid-object kinematics |
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4.7.2 Numerical experiments |
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4.8 Transient strain-rate partitioning during porphyroblast growth |
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Wesley G. Groome and Scott E. Johnson |
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4.8.2 Theoretical background and natural example |
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4.8.3 Implementation in Elle |
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4.8.4 Experiments and discussion |
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References |
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Appendices |
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Appendix A Installing Elle |
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A.1.1. Installing Basil and Sybil |
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A.2.1. Installing Basil and Sybil |
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Appendix B Example experiments |
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Experiment 2 Fluid flow in a porous medium |
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Experiment 3 Crystal growth from melt |
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Experiment 4 Fracturing in granular aggregates |
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Experiment 5 Cation exchange reactions |
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Experiment 6 Subgrain growth |
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Experiment 7 Grain growth |
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Experiment 8 Evolution of a partial melt |
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Experiment 9 Rigid porphyroblast growing in a deforming matrix |
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Experiment 10 Lattice rotations |
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Experiment 12 Dissolution grooves |
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Experiment 14 Strain-rate partitioning during porphyroblasts growth |
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Experiment 15 Anisotropic grain growth |
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Experiment 16 Dynamic recrystallisation |
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Experiment 17 Deformation localisation |
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Experiment 18 Expanding inclusions |
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Experiment 20 Visco-elastic deformation and fractures |
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Experiment 21 Strain localization and rigid object kinematics |
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Appendix C The Elle graphical user interface |
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C.4 The Run Options dialog |
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C.5 The Preferences Window |
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C.5.2 Boundaries Preferences |
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Appendix D Different ways to run an Elle experiment |
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D.1 Via the Experiment Launcher |
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D.2 Direct launching of experiments |
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D.3 Developer mode (Windows and Linux) |
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Appendix E How to create multiple-process experiments |
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E.1 Shelle scripts/batch scripts |
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E.2 Shelle: An Elle Shell Script Generator (v 1.24) |
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E.2.1 How to use the Shelle Script Generator |
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E.2.2 Notes on the Shelle Script |
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E.2.3 Debugging Shell Scripts |
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Appendix F Sybil - The Basil post-processor |
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Lynn Evans, Terence Barr and Greg Houseman |
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Appendix G How to use Elle_Latte |
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Till Sachau and Daniel Koehn |
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G.2 The experiment interface for Windows and Linux users |
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G.2.5 The New file and the Edit file window |
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G.2.6 The Statistics window |
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G.3 The command line interface for Windows and Linux developers |
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Appendix H Miscellaneous processes and utilities |
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H.7 elle_expand & elle_pblast |
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H.11 elle2poly, basil2elle, elle2oof, goof2elle |
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H.13 ebsd2elle, elle2ebsd |
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Appendix I How to Create an Elle file |
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Appendix J The Elle file format |
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Index |
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