Advances in Materials Theory and Modeling--Bridging over Multiple-Length and Time Scales

by Bulatov, Vasily V.

• ISBN13: 9781558996137
• ISBN10: 1558996133
• Format: Hardcover
• Copyright: 2001-09-01
• Publisher: Materials Research Society

Summary

Computer simulations of materials are rapidly moving from the level of fundamental studies into the domain of industrial research and development tools. Papers in this book provide an extensive review of recent advances in materials theory and modeling by addressing new frontiers for theoretical and computational research on real materials, identifying crucial areas where experimental studies have or can be complemented by theory and simulation, and establishing a blueprint for further development of multiscale methods in computational materials science. A number of algorithms for boosting the simulation of time scale of atomistic systems have been introduced but they do not quite answer the need for a solid and widely applicable method. Topics include: mechanical properties, fracture and plasticity; radiation-matter interactions; polymers and macromolecules; multiresolution and multiscale methods - microstructural evolution; new methods for materials simulation; multi-time-scale methods and applications and large-scale ab initio calculations.

Table of Contents

Preface	p. xi
Acknowledgments	p. xiii
Materials Research Society Symposium Proceedings	p. xiv
Mechanical Properties, Fracture and Plasticity
Boundary Conditions for Dislocation Dynamics Simulations and Stage 0 of BCC Metals at Low Temperature	p. AA1.2
Modeling the Effects of Dislocation-Grain Boundary Interactions in Polycrystal Plasticity: Identification and Characterization of Unit Mechanisms	p. AA1.5
Concurrent Multiscale Modeling of Embedded Nanomechanics	p. AA1.6
A Molecular Dynamics Investigation on Grain Disappearance at a Triple Junction in Polycrystalline Silicon	p. AA1.7
Radiation-Matter Interactions
Computational Model for Multiscale Simulation of Laser Ablation	p. AA2.1
Electronic Excitations in Initiation of Chemistry in Molecular Solids	p. AA2.4
Pulse Frequency Effect on Neutron Damage in [alpha]-Iron: A KMC Analysis	p. AA2.5
Polymers and Macromolecules
A Combined Density Functional and Monte Carlo Study of Polycarbonate	p. AA3.1
Poster Session
Lattice Parameter Dependence Versus Composition in Semiconductor Alloys: The InGaAs Case	p. AA4.1
Investigation of the Electron Energy Spectrum in a Three Dimensional Regimented Tetragonal Quantum Dot Superlattice	p. AA4.4
Transmittance Quantities Probability Distributions of Waves Through Disordered Systems	p. AA4.5
Deep Levels of Antisite Defects Clusters in ZnGeP[subscript 2]	p. AA4.6
Ab Initio Modeling of Atomic and Molecular Hydrogen Adsorption in Graphite	p. AA4.7
Novel Model for the Optical Function: Application to Hexagonal GaN	p. AA4.8
In-Plane Thermal and Electronic Transport in Quantum Dot Superlattice	p. AA4.9
Electronic and Optical Properties of Si/SiO[subscript 2] Superlattices From First Principles: Role of Interfaces	p. AA4.10
Computer Simulation of Hydride Precipitation in Bi-Crystalline Zirconium	p. AA4.14
New Polaronic-Type Excitons in Ferroelectric Oxides: INDO-Calculations and Experimental Manifestation	p. AA4.15
First Principles Simulations of Phase Stability in Stoichiometric and Doped LiMnO[subscript 2]	p. AA4.16
Impact Ionization and Auger Recombination in Semiconductors: Implementation Within the FLAPW Code	p. AA4.17
Disorder Defects Modeling for Some Ternary Crystals	p. AA4.20
Structural and Vibrational Properties of Silicon Dioxide Thin Films Densified by Medium-Energy Particles Bombardment	p. AA4.21
Material Parameters for Analytical and Numerical Modeling of Si and Strained SiGe Heterostructure Devices	p. AA4.24
Stoichiometry and Adhesion of Al/WC	p. AA4.25
Modeling of Chlorine Related Defects and Complexes in ZnMgSe	p. AA4.26
Multi-Resolution and Multi-Scale Methods: Microstructural Evolution
Applications of Real-Time Multiresolution Analysis for Molecular Dynamics Simulations of Infrequent Events	p. AA5.1
Recent Progress Toward an Integrated Multiscale-Multiphysics Model of Reactor Pressure Vessel Embrittlement	p. AA5.2
Combination of Continuum and Atomistic Approaches for the Study of Dislocation Nucleation From Atomic Size Surface Defects	p. AA5.5
Multi-Scale Simulations of Silicon Etching by Halides: Effects of Surface Reaction Rates	p. AA5.6
New Methods For Materials Simulation
Dielectric Polarization of Materials: A Modern View	p. AA6.1
Ab Initio Calculation of the Optical Properties of BN(110) Surface	p. AA6.2
Molecular-Dynamics Simulations of Magnetic Structures in Metallic Systems	p. AA6.3
Temperature and Strain-Rate Dependent Plastic Deformation of Carbon Nanotube	p. AA6.5
Development of an Ab Initio Model of the Lattice Thermal Conductivity in Semiconductor Thin Films and Nanowires	p. AA6.7
Poster Session
Efficient Reconstruction of Multi-Phase Morphologies From Correlation Functions	p. AA7.1
A Molecular Orbital Study on the Optical Properties of Fluorescent Dyes	p. AA7.4
Coupled Atomistic-Mesoscopic Model of Polycrystalline Plasticity	p. AA7.6
A Simulation Study of Tracer Diffusion Concentration Profiles Resulting From the Transition From Dislocation Pipes to a Grain Boundary Slab	p. AA7.7
Effects of Nanostructure on Bulk Mechanical Properties of Nacre--3D Finite Element Modeling of the Segmented/Layered Biocomposite	p. AA7.8
Modeling of Sol-Gel Transition With Loop Network Formation and its Implications on Mechanical Properties	p. AA7.10
Percolation/Diffusion Through the Void Space of a Bed of Randomly Packed Particles of Different Sizes	p. AA7.11
Screening Beneficial Dopants to Cu Interconnect by Modeling	p. AA7.13
Dual Scale Simulation of Grain Growth Using a Multi Phase Field Model	p. AA7.14
A Phase Field Model for Grain Refinement in Deeply Undercooled Metallic Melts	p. AA7.15
Molecular Modeling of the Dielectric Saturation in Proton Exchange Membranes	p. AA7.16
Particle Dynamic Simulation of Semi-Solid Metal Rheology	p. AA7.18
Diffusion in the Presence of Grain Boundaries: A Variable Length Scale Simulation Method	p. AA7.20
Atomistic Simulation of Kinks for 1/2a[left angle bracket]111[right angle bracket] Screw Dislocation in Ta	p. AA7.30
Self-Interstitial Diffusion in [alpha]-Zirconium	p. AA7.31
Dislocation Nucleation and Propagation During Deposition of Cubic Metal Thin Films	p. AA7.32
Multi-Time Scale Methods and Applications
Simulations of Long Time Scale Dynamics Using the Dimer Method	p. AA8.1
Characterization of the Activation-Relaxation Technique: Recent Results on Models of Amorphous Silicon	p. AA8.4
A Kinetic Study of Hydrocarbons Reactivity on Palladium Catalysts Through a DFT Approach	p. AA8.6
Large-Scale Ab Initio Calculations
Novel Solid State Hybrid QM/MM Embedding Investigation Into Methanol Synthesis Over Cu Supported on ZnO Catalysts	p. AA9.3
Multiscale Modeling of Stress-Mediated Diffusion in Silicon-Volume Tensors	p. AA9.4
Linear Scaling DFT Calculations With Numerical Atomic Orbitals	p. AA9.6
Author Index
Subject Index
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