Radiation Effects Computer Experiments

Preface1 Introduction 1.1 The Computer Experiment Concept 1.2 Defect Production Computer Experiments 1.3 Defect Annealing Computer Experiments 1.4 Defect Property Computer Experiments 1.5 Defect Interaction Computer Experiments 1.6 Nature of the Book 1.7 Plan of the Book Appendix A1 Computer Experiment Utility References2 Computer Experiment Methods 2.1 Introduction 2.2 Dynamical Method 2.2.1 Introduction 2.2.2 Central Difference Approximation 2.2.3 A Simple Dynamical Method Program 2.2.4 Static Equilibrium Atom Position Calculations 2.2.5 Critical Damping 2.2.6 Inelastic Atomic Collisions 2.3 Monte Carlo Method 2.3.1 Introduction 2.3.2 Probabilistic Selection 2.3.3 Mean Square Migration Distance 2.3.4 Defect Encounter Probability Calculations 2.3.5 Concurrent Migration of Many Defects 2.3.6 Primary Radiation Particle (PRP) Collision Chains 2.3.7 Frequently Used Probability Functions 2.4 Variational Method References (ch. 2) Appendix A2.1 Computational Cell Construction A2.1.1 Introduction A2.1.2 Simple Cubic Crystal A2.1.3 Body-Centered Cubic Crystal A2.1.4 Face-Centered Cubic Crystal A2.1.5 Hexagonal Close-Packed Crystal Appendix A2.2 Periodic Boundary Conditions Appendix A2.3 Elastic Continuum Boundary Conditions Appendix A2.4 Thermal Crystal Initial Conditions A2.4.1 Procedure (1) A2.4.2 Procedure (2) A2.4.3 Procedure (3) A2.4.4 Procedure (4) Appendix A2.5 Dynamical Method Integration Schemes A2.5.1 Central Difference Scheme A2.5.2 Euler-Cauchy Scheme A2.5.3 Simple Predictor-Corrector Scheme A2.5.4 Nordsieck Method for Newton's Equations A2.5.5 Comparison of the Four Schemes Appendix A2.6 Time Step Change in a Dynamical Method Program Appendix A2.7 Force Calculations Appendix A2.8 Atom Velocity Damping at the Computational Cell Boundary Appendix A2.9 Firsov Inelastic Collision Model for Dynamical Method Programs Appendix A2.10 Statistical Sampling A2.10.1 Discrete Sampling Space A2.10.2 Continuous Sample Space A2.10.3 Statistical Sampling Using a CDF A2.10.4 Statistical Sampling Using PDF (Rejection Technique) Appendix A2.11 Multiply Occupied Atom Sites References (Appendix A2)3 Outline of Defect Properties Computations 3.1 Introduction 3.1.1 Defect Types 3.1.2 Elemental and Compound Defects 3.1.3 Defect Property 3.2 Defect Energies 3.2.1 Configuration and Formation Energies 3.2.2 Migration Energy 3.2.3 Binding Energy 3.2.4 Dissociation Energy 3.3 Configuration Energy Computation Procedure 3.4 Migration Energy Computation Procedure 3.5 Entropy Calculations 3.6 Metal Models Used in Defect Property Example Calculations 3.7 Neighbor Shells in BCC, FCC and HCP Crystals 3.7.1 Introduction 3.7.2 Neighbor Shells in a BCC Crystal 3.7.3 Neighbor Shells in a FCC Crystal 3.7.4 Neighbor Shells in a HCP Crystal Appendix A3.1 BCC Computational Cell Site Maps Appendix A3.2 FCC Computational Cell Site Maps Appendix A3.3 HCP Computational Cell Site Maps References4 Vacancies and Divacancies 4.1 Introduction 4.2 Configuration and Binding Energies 4.3 Vacancy GE1% Displacement Field 4.3.1 Introduction 4.3.2 Vacancy Displacement Field in BCC Iron(m) 4.3.3 Vacancy Displacement Field in Nickel(m) 4.3.4 Vacancy Displacement Field in FCC Iron(m) 4.3.5 Vacancy Displacement Field in the HCP Metal(m) 4.4 Divacancy GE1% Displacement Field 4.4.1 Introduction 4.4.2 Divacancy Displacement Field in BCC Iron(m) 4.4.