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Molecular Dynamics Simulation of Nanostructured Materials: An Understanding of Mechanical Behavior

Structural Description of Materials Atomic Arrangements in Materials Periodicity in Crystals and Symmetry Elements Crystal Lattices and Structures Crystal Directions and Planes Crystallographic Angles Stereographic Projections Stereographic Projection for the Faces of an Isometric Crystal Stereonet or Wulff Net Measurement of Angle Between Planes and Poles Locating a Plane Corresponding to a Pole Standard Projection of a Cubic Crystal Locating the Poles of High-Indices Planes Representation of Symmetry Metallic Glass Structural Analysis of Metallic Glass Mechanical Properties of Metallic Glass Strain-Rate Sensitivity of Metallic Glass Network Structures in Metallic Glass Polymeric Structures Crystallinity in Polymers Defects in Solids Types of Imperfection Point Defects or 0 Dimensional Defects Vacancy Defect Impurity Defect Frenkel Defect Schottky Defect More About Point Defects Defects in Ionic Solids Line Defects or One-Dimensional Defects Burgers Vector Edge Dislocation Screw Dislocation Mixed Dislocations Dislocation Motion Glide Cross-slip Climb Forces Between Dislocations Strain Energy Slip and Climb Planar Defects Grain Boundaries Twin Boundaries Extended Dislocations and Stacking Faults Volume Defects Precipitates Second-Phase Particles or Dispersants Voids Inclusions Defects in Crystalline Polymers D Defects in Polymers D Defects in Polymers Defects in Glasses Real Glasses Thermally Induced Glasses Practical Use of Defects in Glasses Defects and Deformation Fiber-Reinforced Composite Materials Types of Fiber-Reinforced Composites Carbon (Graphite) Fiber-Reinforced Composites Fiberglass-Reinforced Composites Other Fiber-Reinforced Composites Fiber Architecture Geometry Orientation Packing Arrangement Volume Fraction Defects in Fiber-Reinforced Composites Manufacturing Defects In-Service Defects References Mechanical Behavior of Materials Elastic Deformation Plastic Deformation Slip and Twinning Slip Twinning Resolved Shear Stress Slip and Crystal Structure Law of Critical Resolved Shear Stress Multiple Slip Work Hardening and Slip Theory of Dislocation and Plastic Deformation Dislocation Mobility Variation of Yield Stress with Temperature and Strain Rate Potential Dislocation Sources Frank Read Source Discontinuous Yielding Yield Points and Crystal Structure Discontinuous Yielding in Ordered Alloys Solute-Dislocation Interaction Dislocation Locking and Temperature Inhomogeneity Interaction Kinetics of Strain Ageing Influence of Grain Boundaries on Plasticity and Superplasticity Mechanical Twinning Crystallography of Twinning Nucleation and Growth in Twins Effect of Impurities on Twinning Effect of Pre-strain on Twinning Dislocation Mechanism of Twinning Twinning and Fracture Strengthening and Hardening Mechanisms Point Defect Hardening Work Hardening Three-Stage Hardening Work Hardening in Polycrystals Dispersion-Hardened Alloys Work Hardening in Ordered Alloys Development of Preferred Orientation Crystallographic Aspects Texture Hardening Macroscopic Plasticity Tresca and von Mises Criteria Effective Stress and Strain Recrystallize Annealing General Effects of Annealing Recovery Recrystallization Grain Growth Annealing Twins Recrystallization Textures Grain Boundary Engineering Grain Misorientation and Grain-Boundary Rotation-Dependent Mechanical Properties References Creep and Fatigue Behavior of Materials Metallic Creep and Viscoelasticity Tensile Creep Curve: Transient and Steady-State Creep Grain Boundary Influences on Creep Tertiary Creep and Fracture Creep Resistant Alloy Design and a Few Case Studies Deformation Mechanism Maps Metallic Fatigue Nature of Fatigue Failure Engineering Aspects of Fatigue Structural Changes during Fatigue Crack Formation and Fatigue Failure Fatigue at Elevated Temperature and a Few Case Studies Fracture and Toughness Griffith Microcrack Criteria Fracture Toughness Cleavage and Ductile-Brittle Transition Factors Affecting Brittleness of Steels Chemical Composition Grain Size Grain Orientation Work Hardening Irradiation Hardening Microstructure Crack Propagation and Healing Mechanism for Metallic System Strengthening and Toughening Mechanism of Metallic System Strengthening from Grain Boundary Solid Solution Strengthening Strengthening due to Fine Particles Strengthening due to Point Defects Strain Hardening Strengthening and Toughening Mechanism of Polymeric Composite System Deformed Fibers Crack Pinning Shear Yielding Rubber Tear Crack Path Deflection Multiple Crazing Cavitation-Shear Yielding Physics of Fiber-Reinforced Composite Materials Deformation References Mechanical Behavior of Nanostructured Materials Length-Scale-Dependent Mechanical Behavior Categories of Nanostructured Materials Zero-Dimensional Nanostructured Material One-Dimensional Nanostructured Material Two-Dimensional Nanostructured Material Three-Dimensional Nanostructured Material Non-equilibrium Nanostructured Materials Classification of Nanostructured Materials Based on Microstructure Mechanical Properties of Nanometallic Glass Mechanism of Nanometallic Glass Deformation Effect of Size on Deformation Behavior of Nanometallic Glass Effect of Irradiation on Deformation Behavior of Nanometallic Glass Mechanical Properties of Nanogranular Metallic Glasses Interfacial and Mechanical Properties of Epoxy Nanocomposites Effect of Nanoparticles on Mechanical Properties of Epoxy Nanocomposites Tensile Strength of Epoxy Nanocomposite Flexural Strength of Epoxy Nanocomposite Mechanical Properties of Epoxy/Graphene Nanocomposite Toughening of Epoxy Nanocomposites: Nano and Hybrid Effects Toughening Mechanism Associated with Binary Nanocomposites Toughening Mechanism Associated with Ternary Nanocomposites with Silica Rubber Hybrids References Basics of Molecular Dynamics Simulation Introduction Molecular Interactions Bonded Interactions Non-bonded Interactions Interatomic Potentials Lennard-Jones Potential Morse Potential Embedded-Atom Method Modified Embedded-Atom Method Charge-Optimized Many-Body Potentials The Molecular Dynamics (MD) Algorithms Verlet Algorithm Leap-Frog Algorithm Velocity Verlet Algorithm Beeman Algorithm Time Dependence Different Ensembles Microcanonical (NVE) Ensemble Canonical (NVT) Ensemble Isothermal-Isobaric (NPT) Ensemble Isoenthalpic-Isobaric (NPH) Ensemble Structural Characterization Bond-Ancle Analysis Centrosymmetry Parameter Common Neighbor Analysis Adaptive Common Neighbor Analysis Coordination Analysis Dislocation Extraction Algorithm Voronoi Analysis Full Icosahedra Frank-Kasper Polyhedron Wigner-Seitz Defect Analysis Polyhedral Template Matching References Stress-Strain Behavior Investigation by Molecular Dynamic (MD) Simulation Introduction Test Parameters Effect of Strain Rate Effect of Temperature Effect of Size Effect of Grain Size of Polycrystalline Metals Test Procedure Effect of Different Ensembles Stress-Strain Plot Metallic System Metallic Glass System Nanocomposites Structural Evolution Dislocation Evolution and Interaction Grain Boundary Sliding Structural Evolution in the Shear Band Effect of Vacancy on Deformation Behavior Effect of Stacking Fault on Deformation Behavior Summary References Fracture Simulations Using Molecular Dynamics (MD)Introduction Test Parameters Strain Rate Effect Stress State Effect Temperature Effect Test Procedure Case Study Traction and Separation Method Cohesive Zone Modeling Crack Opening Displacement and Local Stresses Using Molecular Dynamics Application of MD-Based Study of Fracture Analysis Role of Crack Tip Dislocations on the Crack Propagation Behavior of Metals Crack Growth Prediction Using Cohesive Zone Model (CZM)Application of Crack Tip Opening Displacement in Predicting Fracture Behavior Crack Heal Fracture Behavior Analysis Summary References Creep Behavior Investigation by Molecular Dynamics (MD) Simulation Introduction Test Parameters Effect of Applied Stress Effect of Temperature Test Procedure Creep Curve Plot Metallic Systems Amorphous Systems Nanocomposite Systems Structural Evolution High-Temperature Deformation Mechanism Diffusion-Mediated Creep Grain Boundary Sliding Dislocation-Mediated Creep Structural Changes during Creep Deformation in Metallic System Structural Changes during Creep Deformation in Amorphous System Structural Changes during Creep Deformation in Nanocomposite System Structural Changes during Creep Deformation in Nanojoint System Summary References Fatigue Behavior Investigation by Molecular Dynamics (MD) Simulation Introduction Cyclic Loading Pattern Test Parameters Effect of Stress Ratio Effect of Stress Amplitude Size Effect Effect of Strain Amplitude Effect of Temperature Effect of Number of Cycles Test Procedure Case Study: Fatigue Behavior of Cu Film through Nanoimpact Under Cyclic Loading by MD Simulation Structural Evolution Structural Evolution of Pre-existing Crack in Single-Crystal Iron Grain Boundary Effect on the Crack Growth of BCC Iron Crack Growth Rate Crack Length in Various Crack Orientations and Grain Boundaries Crack Growth Subjected to Stress Intensity Factor Effect of Temperature during Cyclic Loading Impact of Cyclic Loading Pattern Fatigue Crack Propagation of Single-Crystal Nickel during Constant-Strain Amplitude Cyclic Loading Fatigue Crack Propagation of Single-Crystal Nickel during Increasing-Strain Amplitude Cyclic Loading Fatigue Crack Growth Process of Nanocrystalline Copper during Cyclic Loading References

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