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

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 Zr 2 Rh and Its Hydrides: Theory and Experiment....Pages 142-145
Front Matter....Pages 147-147
Ab-initio Approach to Electronic Excitation Spectra in Perovskite La M O 3 Oxides....Pages 149-161
Theory for the Interdependence of High-T c Superconductivity and Dynamic Spin Fluctuations....Pages 162-169
Electrical Resistivity and Positron Lifetime Studies in the Kondo Insulating System, FeSi 1−x Ge x ....Pages 170-176
Front Matter....Pages 177-177
Electronic Structure of Magic Metal Clusters and Cluster Assemblies....Pages 179-186
Stability of Molecules and Clusters Studied Through First-Principles Total Energy Calculations....Pages 187-192
Adsorption on Clusters....Pages 193-201
Ab-initio Molecular Dynamics Study of Impurity in Metal Clusters : Na n Al ( n =l−10)....Pages 202-208
Front Matter....Pages 177-177
Lyapunov Exponent at the Melting Transition in Small Ni Clusters....Pages 209-213
Monte Carlo Studies of Argon Clusters Confined in Zeolites....Pages 214-227
Structure-Property Relations in Oxide Nanoparticles....Pages 228-235
Nanoparticles of II — VI Semiconductors....Pages 236-243
Cu Doped ZnO Quantum Dots: Intrinsic and Extrinsic Luminescence....Pages 244-249
Carrier Dynamics in Porous and Nanocrystalline Silicon....Pages 250-256
Anodisation Time Dependence of Photoluminescence Properties of Porous Silicon....Pages 257-260
Formation of Nanocrystalline Fe-Cu-Nb-Si-B Alloys....Pages 261-264
Magnetic Properties of Ultra-fine γ′−Fe 4 N....Pages 265-268
Front Matter....Pages 269-269
First-Principles Calculation of Surface Step Energies and Interactions....Pages 271-278
Deposition of Ga and As Adatoms on the Ge (111) and Si (111) Surfaces: A First-Principles Study....Pages 279-284
Steering and Isotope Effects in the Dissociative Adsorption of H 2 /Pd(100)....Pages 285-292
Growth and Magnetism of Rough Transition Metal Overlayers....Pages 293-304
Quantum Adsorbates: Helium in Zeolites....Pages 305-308
Effect of High-Energy Heavy-Ion Irradiation on Fe/Tb Multilayers....Pages 309-312
Front Matter....Pages 313-313
Isostructural Solid-Solid Transition in Crystalline Systems with Short Ranged Interaction....Pages 315-324
Quantum Effects and Phase Transitions in Adsorbed Molecular Layers....Pages 325-333
Anchoring Transitions of Nematic Liquid Crystals Induced by Solid Substrate....Pages 334-338
Monte Carlo Simulation of the Kinetics of Martensitic-type Restacking Transitions: Dynamic Scaling and Universal Growth Exponents....Pages 339-347
Structural Transitions of a Soft Solid: The Skyrmion Lattice....Pages 348-355
Front Matter....Pages 313-313
Electronic Topological Transitions in Elemental Metals and Compounds....Pages 356-364
Role of High Pressure in Designing Novel Phases....Pages 365-375
Pressure-Induced Polymerisation of Fullerenes....Pages 376-383
Front Matter....Pages 385-385
Microstructural Evolution During Precipitation in Stressed Solids....Pages 387-394
Modelling of Process for Controlled Microstructure of Material....Pages 395-403
Multiscaling in Normal Grain Growth: A Monte Carlo Study....Pages 404-409
Non-destructive Evaluation of Defects: A Model-Based Approach....Pages 410-417
Deformation of Nanostructured Materials....Pages 418-425
Mechanics of Powder Compaction....Pages 426-433
Finite Element Modelling of the Creep Behaviour of Weldments....Pages 434-443
Back Matter....Pages 445-446