Preface | |
Materials Research Society Symposium Proceedings | |
Dislocations and Plasticity in Silicon Crystals by 3-D Mesoscopic Simulations | p. 3 |
On Dislocation Reactions and Hardening Mechanisms in 3-D Dislocation Dynamics | p. 15 |
Simulation of Dislocation Dynamics in the Continuum Limit | p. 27 |
Discrete Dislocations Interacting With a Mode I Crack | p. 39 |
Atomic Scale Simulation of Cross Slip and Screw Dislocation Dipole Annihilation | p. 51 |
Coupled Meso-Macro Simulations of Plasticity: Validation Tests | p. 63 |
Dynamics of Dissociated Dislocations in Si: A Micro-Meso Simulation Methodology | p. 69 |
Atomistic Simulations of Cross-Slip Processes in Model FCC Structures and L1[subscript 0] TiAI | p. 77 |
Effect of Non-Glide Components on the Stress Tensor on Deformation Behavior of bcc Transition Metals | p. 87 |
Temperature Effects and Fast-Moving Screw Dislocations at High Strain Rate Deformations | p. 93 |
Three-Dimensional Numerical Simulation or Interacting Dislocations in a Strained Epitaxial Surface Layer | p. 99 |
Image Forces on 3-D Dislocation Structures in Crystals of Finite Volume | p. 107 |
A Peierls-Nabarro Model for Kink-Pair Generation in Screw Dislocations at Low Temperatures | p. 113 |
Kinetic Monte Cario Simulation of Dislocation Dynamics | p. 119 |
Computer Simulation of Defect Production and Behavior in Displacement Cascades in Metals | p. 127 |
Shock Wave Response of Materials at Different Length Scales | p. 139 |
Evolution of Fractal Particles in Systems With Conserved Order Parameter | p. 151 |
Multiscale Modelling of Recrystallization | p. 157 |
Computation of Microsegregation and Microstructure in Solidification With Fluid Convection | p. 163 |
Modelling of Segregation and Microstructural Evolution Near Grain Boundary in Fe-Cr-Ni Alloy Under Irradiation | p. 169 |
Characterizing and Modelling Plastic Strain Inhomogeneity in Thin Metallic Sheets | p. 179 |
Characterization of Cast Metals With Probability Distribution Functions | p. 185 |
Large Scale Molecular Dynamics Simulations of a Liquid Crystalline Droplet With Fast Multipole Implementations | p. 191 |
Computational Modelling of Multiple Domain Pattern Formation | p. 197 |
From Molecular Dynamics to Kinetic Rate Theory: A Simple Example of Multiscale Modelling | p. 203 |
Kinetic Lattice Monte Carlo Simulations of Cascade Aging in Iron and Dilute Iron-Copper Alloys | p. 211 |
Kinetic Monte Carlo Simulations of FeCu Alloys | p. 217 |
Atomistic Simulation of Mobile Defect Clusters in Metals | p. 223 |
Effective Interactions Approach to Phase Stability in Alloys Under Irradiation | p. 229 |
Oxygen Vacancy Migration in Disordered Gd[subscript 2](Zr[subscript x]Ti[subscript 1-x])[subscript 2]O[subscript 7] | p. 235 |
The Role of Cluster Size and Topology on the Ripening of Defect Aggregates in Crystalline Si | p. 241 |
Molecular Dynamics Simulations of Crystal Growth From Melted Silicon: Defect Formation Processes | p. 247 |
A Study of Grain Growth and Microstructure Control in Silicon Nitride by Computer Simulation | p. 251 |
A Unified Computational Approach to Oxide Aging Processes | p. 257 |
Modelling of Failure in Metallic Thin Films Induced By Stress and Electromigration: A Multiscale Computational Analysis | p. 263 |
Coupled Simulations of Mechanical Deformation and Microstructural Evolution Using Polycrystal Plasticity and Monte Carlo Potts Models | p. 269 |
Surface Chemistry of CVD Diamond: Linking the Nanoscale and Mesoscale Modelling Hierarchies | p. 275 |
Self-Consistent Kinetic Lattice Monte Carlo | p. 285 |
Linking Ab Initio Energetics to Experiment: Kinetic Monte Carlo Simulation of Transient Enhanced Diffusion of B in Si | p. 291 |
Atomic-Scale Modelling of the Deformation of Nanocrystalline Metals | p. 299 |
Ab Initio Based Calculations of Vacancy Formation and Clustering Energies Including Lattice Relaxation in Fe[subscript 3]Al | p. 309 |
Vacancy Migration Barrier Energetics and Pathways in Silica | p. 317 |
Multiscale Simulations of the RF Diode Sputtering of Copper | p. 323 |
Measurement of Planar Fault Energies in Ni[subscript 3]Ge-Fe[subscript 3]Ge Intermetallic Alloys | p. 329 |
Multiscale Analysis of Interfacial Stability and Misfit Dislocation Formation in Layer-By-Layer Semiconductor Heteroepitaxy | p. 335 |
First-Principles Study of Si(111) Homoepitaxy | p. 341 |
An Effect of Hydrostatic Compression on Defects in Energetic Materials: Ab Initio Modelling | p. 347 |
Understanding Structure and Electronic Properties of Extended Self-Interstitial Defects in Silicon | p. 353 |
A Study of Vacancies in Pure Aluminum and Their Role in the Diffusion of Lithium in a Dilute Al-Li Alloy Using the Embedded Atom Model | p. 359 |
First-Principles Study of [pi]-Bonded (100) Planar Defects in Diamond | p. 371 |
Substitution Behavior in NiAl - A First Principle Prediction Considering Lattice Relaxation | p. 377 |
Atomistic Studies of Generic Tilt Grain Boundary Structures | p. 383 |
Ab Initio Calculations of Point Defects in Silicon | p. 389 |
The Influence of Heat Excitations, Vacancies, and Impurities on the Energy Electronic Band-Structure of Metallic Lithium | p. 395 |
Microscopic Description of Plasticity in Computer Generated Metallic Nanophase Samples | p. 401 |
Primary and Secondary Grain Boundary Dislocations in Symmetric Tilt Grain Boundaries of Finite Length | p. 407 |
Silicon Self-Interstitial Clusters | p. 413 |
Point Defect Interactions With Extended Defects in Silicon | p. 419 |
Accelerating Atomistic Simulations of Defect Dynamics: Hyperdynamics, Parallel Replica Dynamics, and Temperature-Accelerated Dynamics | p. 427 |
Atomistic Aspects of Fracture Modelling in the Framework of Continuum Mechanics | p. 441 |
Nonlinear Response of Solids and Molecules in Intense Infrared Radiation | p. 453 |
Finite Temperature Quasicontinuum Methods | p. 465 |
Imposing Field Boundary Conditions in MD Simulation of Fluids: Optimal Particle Controller and Buffer Zone Feedback | p. 473 |
Electronic Structure Boundary Value Problems Without All of the Atoms | p. 479 |
Bias Potentials for Hyperdynamics Simulations | p. 485 |
Pressure Waves in Microscopic Simulations of Laser Ablation | p. 491 |
Quantitative Calculation of Dislocation Mobility | p. 497 |
Thermal Conductivity of Solid Argon by Classical Molecular Dynamics | p. 503 |
Digital Material: A Framework For Multiscale Modelling of Defects in Solids | p. 509 |
Modelling of Inelastic Deformation of f.c.c. Single-and Polycrystalline Materials With Low Stacking Fault Energies | p. 515 |
Ab Initio Study of Changes in the Magnetism of Iron During the bcc-hcp Phase Transformation | p. 523 |
Bond-Order Potentials For Molybdenum and Niobium: An Assessment of Their Quality | p. 529 |
Interatomic Potentials for Al and Ni From Experimental Data and Ab Initio Calculations | p. 535 |
Self Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Biological Molecules | p. 541 |
First Attempt to Develop a Material Model Describing Single Crystal Creep Behavior | p. 547 |
Hydrogenated Amorphous Silicon Nitride: Structural and Electronic Properties | p. 555 |
A Model of Strain Distribution in Nanocrystalline SiC and Diamond At Very High Pressures: In Situ X-Ray Diffraction Study and Computer Modelling | p. 561 |
Molecular Orbital Calculations on Atomic Structures of Si-Based Covalent Amorphous Ceramics | p. 567 |
Structural Characterization of AlON by 27Al MAS NMR and Quantum Chemistry Method | p. 573 |
Structural Characteristics and Quantum Chemistry Calculation of Si-Doped Boron Carbides | p. 579 |
Author Index | p. 585 |
Subject Index | p. 587 |
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