Ebook: Frontiers in Materials Modelling and Design: Proceedings of the Conference on Frontiers in Materials Modelling and Design, Kalpakkam, 20–23 August 1996

These proceedings bring together state-of-the-art ab-initio and macroscopic, "coarse-grained" approaches for understanding technologically important problems in materials science. Contributions by experts present our current understanding of alloys, defects and deformation behaviour, surface phenomena, and the properties of small clusters and nano-materials. The use of simulational tools such as the Car-Parrinello method, Monte Carlo method, classical molecular dynamics and continuum finite element methods to study materials structure and behaviour is emphasized. Fundamental understanding obtained from such studies should help in designing novel materials with desired properties and in improving materials performance.

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These proceedings bring together state-of-the-art ab-initio and macroscopic, "coarse-grained" approaches for understanding technologically important problems in materials science. Contributions by experts present our current understanding of alloys, defects and deformation behaviour, surface phenomena, and the properties of small clusters and nano-materials. The use of simulational tools such as the Car-Parrinello method, Monte Carlo method, classical molecular dynamics and continuum finite element methods to study materials structure and behaviour is emphasized. Fundamental understanding obtained from such studies should help in designing novel materials with desired properties and in improving materials performance.

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These proceedings bring together state-of-the-art ab-initio and macroscopic, "coarse-grained" approaches for understanding technologically important problems in materials science. Contributions by experts present our current understanding of alloys, defects and deformation behaviour, surface phenomena, and the properties of small clusters and nano-materials. The use of simulational tools such as the Car-Parrinello method, Monte Carlo method, classical molecular dynamics and continuum finite element methods to study materials structure and behaviour is emphasized. Fundamental understanding obtained from such studies should help in designing novel materials with desired properties and in improving materials performance.
Content:
Front Matter....Pages I-XIV
Front Matter....Pages 1-1
Materials Modelling and Design: An Introduction....Pages 3-7
Front Matter....Pages 9-9
Computational Modelling of Atomic-Scale Defect Phenomena in Compound Semiconductors....Pages 11-36
The Generalized-Gradient Approximation to Density Functional Theory and Bonding....Pages 37-50
Electronic Structure Calculations and Molecular Dynamics Using the Real-Space Method and Optimized Ultra-soft Pseudopotential....Pages 51-58
Quantum Simulations Using Linear Scaling Methods: Clusters on Surfaces....Pages 59-64
Electronic Structure of Disordered Alloys....Pages 65-88
Computer Simulation of Structure and Dynamics in Complex Materials....Pages 89-97
Front Matter....Pages 99-99
First-Principles Thermodynamics of Alloys....Pages 101-107
Electronic Structure of Binary Systems....Pages 108-120
First-Principles Phase Stability Study of Metallic Alloys....Pages 121-126
First-Principles Approach to Ordering and Clustering Behavior in Metallic Alloys: Application to Al-Li and Ni-Mo Systems....Pages 127-136
Thermochemical Modeling of Ternary Alloys from Binary Systems....Pages 137-141
Superconductivity in Zr2Rh and Its Hydrides: Theory and Experiment....Pages 142-145
Front Matter....Pages 147-147
Ab-initio Approach to Electronic Excitation Spectra in Perovskite LaMO3 Oxides....Pages 149-161
Theory for the Interdependence of High-Tc Superconductivity and Dynamic Spin Fluctuations....Pages 162-169
Front Matter....Pages 170-176
Electronic Structure of Magic Metal Clusters and Cluster Assemblies....Pages 177-177
Stability of Molecules and Clusters Studied Through First-Principles Total Energy Calculations....Pages 179-186
Adsorption on Clusters....Pages 187-192
Front Matter....Pages 193-201
Lyapunov Exponent at the Melting Transition in Small Ni Clusters....Pages 202-208
Monte Carlo Studies of Argon Clusters Confined in Zeolites....Pages 177-177
Structure-Property Relations in Oxide Nanoparticles....Pages 209-213
Nanoparticles of II — VI Semiconductors....Pages 214-227
Cu Doped ZnO Quantum Dots: Intrinsic and Extrinsic Luminescence....Pages 228-235
Carrier Dynamics in Porous and Nanocrystalline Silicon....Pages 236-243
Anodisation Time Dependence of Photoluminescence Properties of Porous Silicon....Pages 244-249
Formation of Nanocrystalline Fe-Cu-Nb-Si-B Alloys....Pages 250-256
Magnetic Properties of Ultra-fine ???Fe4N....Pages 257-260
Front Matter....Pages 261-264
First-Principles Calculation of Surface Step Energies and Interactions....Pages 265-268
Deposition of Ga and As Adatoms on the Ge (111) and Si (111) Surfaces: A First-Principles Study....Pages 269-269
Steering and Isotope Effects in the Dissociative Adsorption of H2/Pd(100)....Pages 271-278
Growth and Magnetism of Rough Transition Metal Overlayers....Pages 279-284
Quantum Adsorbates: Helium in Zeolites....Pages 285-292
Effect of High-Energy Heavy-Ion Irradiation on Fe/Tb Multilayers....Pages 293-304
Front Matter....Pages 305-308
Isostructural Solid-Solid Transition in Crystalline Systems with Short Ranged Interaction....Pages 309-312
Quantum Effects and Phase Transitions in Adsorbed Molecular Layers....Pages 313-313
Anchoring Transitions of Nematic Liquid Crystals Induced by Solid Substrate....Pages 315-324
Monte Carlo Simulation of the Kinetics of Martensitic-type Restacking Transitions: Dynamic Scaling and Universal Growth Exponents....Pages 325-333
Structural Transitions of a Soft Solid: The Skyrmion Lattice....Pages 334-338
Front Matter....Pages 339-347
Electronic Topological Transitions in Elemental Metals and Compounds....Pages 348-355
Role of High Pressure in Designing Novel Phases....Pages 313-313
Pressure-Induced Polymerisation of Fullerenes....Pages 356-364
Front Matter....Pages 365-375
Microstructural Evolution During Precipitation in Stressed Solids....Pages 376-383
Modelling of Process for Controlled Microstructure of Material....Pages 385-385
Multiscaling in Normal Grain Growth: A Monte Carlo Study....Pages 387-394
Non-destructive Evaluation of Defects: A Model-Based Approach....Pages 395-403
Deformation of Nanostructured Materials....Pages 404-409
Mechanics of Powder Compaction....Pages 410-417
Finite Element Modelling of the Creep Behaviour of Weldments....Pages 418-425
Back Matter....Pages 426-433
....Pages 434-443