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9781558994447

Multiscale Modelling of Materials

by ; ; ; ;
  • ISBN13:

    9781558994447

  • ISBN10:

    1558994440

  • Format: Hardcover
  • Copyright: 1999-03-01
  • Publisher: Materials Research Society
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List Price: $40.99

Summary

An emerging theme in computational materials science is that of multiscale modelling. While the definition of 'multiscale modelling' is still developing as new applications appear, a broad interpretation includes efforts to exploit insights arising either from distinct methodologies or from the attempt to incorporate multiple mechanisms into the same modelling paradigm. Though multiple scale models are not new, the topic has recently taken on a new sense of urgency, due to the recognition that brute force computational approaches often fall short of allowing for direct simulation of both the characteristic structures and temporal processes found in real materials. As a result, a number of approaches are now finding favor in which ideas borrowed from modelling paradigms are unified to produce more powerful techniques. This book brings together experts to both exchange ideas on how to link methodologies at different length scales, and to outline the most promising future approaches. Topics include: modelling dislocation properties and behavior; defect dynamics and microstructural evolution; crystal defects and interfaces and noncrystalline and nanocrystalline materials.

Table of Contents

Preface
Materials Research Society Symposium Proceedings
Dislocations and Plasticity in Silicon Crystals by 3-D Mesoscopic Simulationsp. 3
On Dislocation Reactions and Hardening Mechanisms in 3-D Dislocation Dynamicsp. 15
Simulation of Dislocation Dynamics in the Continuum Limitp. 27
Discrete Dislocations Interacting With a Mode I Crackp. 39
Atomic Scale Simulation of Cross Slip and Screw Dislocation Dipole Annihilationp. 51
Coupled Meso-Macro Simulations of Plasticity: Validation Testsp. 63
Dynamics of Dissociated Dislocations in Si: A Micro-Meso Simulation Methodologyp. 69
Atomistic Simulations of Cross-Slip Processes in Model FCC Structures and L1[subscript 0] TiAIp. 77
Effect of Non-Glide Components on the Stress Tensor on Deformation Behavior of bcc Transition Metalsp. 87
Temperature Effects and Fast-Moving Screw Dislocations at High Strain Rate Deformationsp. 93
Three-Dimensional Numerical Simulation or Interacting Dislocations in a Strained Epitaxial Surface Layerp. 99
Image Forces on 3-D Dislocation Structures in Crystals of Finite Volumep. 107
A Peierls-Nabarro Model for Kink-Pair Generation in Screw Dislocations at Low Temperaturesp. 113
Kinetic Monte Cario Simulation of Dislocation Dynamicsp. 119
Computer Simulation of Defect Production and Behavior in Displacement Cascades in Metalsp. 127
Shock Wave Response of Materials at Different Length Scalesp. 139
Evolution of Fractal Particles in Systems With Conserved Order Parameterp. 151
Multiscale Modelling of Recrystallizationp. 157
Computation of Microsegregation and Microstructure in Solidification With Fluid Convectionp. 163
Modelling of Segregation and Microstructural Evolution Near Grain Boundary in Fe-Cr-Ni Alloy Under Irradiationp. 169
Characterizing and Modelling Plastic Strain Inhomogeneity in Thin Metallic Sheetsp. 179
Characterization of Cast Metals With Probability Distribution Functionsp. 185
Large Scale Molecular Dynamics Simulations of a Liquid Crystalline Droplet With Fast Multipole Implementationsp. 191
Computational Modelling of Multiple Domain Pattern Formationp. 197
From Molecular Dynamics to Kinetic Rate Theory: A Simple Example of Multiscale Modellingp. 203
Kinetic Lattice Monte Carlo Simulations of Cascade Aging in Iron and Dilute Iron-Copper Alloysp. 211
Kinetic Monte Carlo Simulations of FeCu Alloysp. 217
Atomistic Simulation of Mobile Defect Clusters in Metalsp. 223
Effective Interactions Approach to Phase Stability in Alloys Under Irradiationp. 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 Sip. 241
Molecular Dynamics Simulations of Crystal Growth From Melted Silicon: Defect Formation Processesp. 247
A Study of Grain Growth and Microstructure Control in Silicon Nitride by Computer Simulationp. 251
A Unified Computational Approach to Oxide Aging Processesp. 257
Modelling of Failure in Metallic Thin Films Induced By Stress and Electromigration: A Multiscale Computational Analysisp. 263
Coupled Simulations of Mechanical Deformation and Microstructural Evolution Using Polycrystal Plasticity and Monte Carlo Potts Modelsp. 269
Surface Chemistry of CVD Diamond: Linking the Nanoscale and Mesoscale Modelling Hierarchiesp. 275
Self-Consistent Kinetic Lattice Monte Carlop. 285
Linking Ab Initio Energetics to Experiment: Kinetic Monte Carlo Simulation of Transient Enhanced Diffusion of B in Sip. 291
Atomic-Scale Modelling of the Deformation of Nanocrystalline Metalsp. 299
Ab Initio Based Calculations of Vacancy Formation and Clustering Energies Including Lattice Relaxation in Fe[subscript 3]Alp. 309
Vacancy Migration Barrier Energetics and Pathways in Silicap. 317
Multiscale Simulations of the RF Diode Sputtering of Copperp. 323
Measurement of Planar Fault Energies in Ni[subscript 3]Ge-Fe[subscript 3]Ge Intermetallic Alloysp. 329
Multiscale Analysis of Interfacial Stability and Misfit Dislocation Formation in Layer-By-Layer Semiconductor Heteroepitaxyp. 335
First-Principles Study of Si(111) Homoepitaxyp. 341
An Effect of Hydrostatic Compression on Defects in Energetic Materials: Ab Initio Modellingp. 347
Understanding Structure and Electronic Properties of Extended Self-Interstitial Defects in Siliconp. 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 Modelp. 359
First-Principles Study of [pi]-Bonded (100) Planar Defects in Diamondp. 371
Substitution Behavior in NiAl - A First Principle Prediction Considering Lattice Relaxationp. 377
Atomistic Studies of Generic Tilt Grain Boundary Structuresp. 383
Ab Initio Calculations of Point Defects in Siliconp. 389
The Influence of Heat Excitations, Vacancies, and Impurities on the Energy Electronic Band-Structure of Metallic Lithiump. 395
Microscopic Description of Plasticity in Computer Generated Metallic Nanophase Samplesp. 401
Primary and Secondary Grain Boundary Dislocations in Symmetric Tilt Grain Boundaries of Finite Lengthp. 407
Silicon Self-Interstitial Clustersp. 413
Point Defect Interactions With Extended Defects in Siliconp. 419
Accelerating Atomistic Simulations of Defect Dynamics: Hyperdynamics, Parallel Replica Dynamics, and Temperature-Accelerated Dynamicsp. 427
Atomistic Aspects of Fracture Modelling in the Framework of Continuum Mechanicsp. 441
Nonlinear Response of Solids and Molecules in Intense Infrared Radiationp. 453
Finite Temperature Quasicontinuum Methodsp. 465
Imposing Field Boundary Conditions in MD Simulation of Fluids: Optimal Particle Controller and Buffer Zone Feedbackp. 473
Electronic Structure Boundary Value Problems Without All of the Atomsp. 479
Bias Potentials for Hyperdynamics Simulationsp. 485
Pressure Waves in Microscopic Simulations of Laser Ablationp. 491
Quantitative Calculation of Dislocation Mobilityp. 497
Thermal Conductivity of Solid Argon by Classical Molecular Dynamicsp. 503
Digital Material: A Framework For Multiscale Modelling of Defects in Solidsp. 509
Modelling of Inelastic Deformation of f.c.c. Single-and Polycrystalline Materials With Low Stacking Fault Energiesp. 515
Ab Initio Study of Changes in the Magnetism of Iron During the bcc-hcp Phase Transformationp. 523
Bond-Order Potentials For Molybdenum and Niobium: An Assessment of Their Qualityp. 529
Interatomic Potentials for Al and Ni From Experimental Data and Ab Initio Calculationsp. 535
Self Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Biological Moleculesp. 541
First Attempt to Develop a Material Model Describing Single Crystal Creep Behaviorp. 547
Hydrogenated Amorphous Silicon Nitride: Structural and Electronic Propertiesp. 555
A Model of Strain Distribution in Nanocrystalline SiC and Diamond At Very High Pressures: In Situ X-Ray Diffraction Study and Computer Modellingp. 561
Molecular Orbital Calculations on Atomic Structures of Si-Based Covalent Amorphous Ceramicsp. 567
Structural Characterization of AlON by 27Al MAS NMR and Quantum Chemistry Methodp. 573
Structural Characteristics and Quantum Chemistry Calculation of Si-Doped Boron Carbidesp. 579
Author Indexp. 585
Subject Indexp. 587
Table of Contents provided by Blackwell. All Rights Reserved.

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