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Full Description
It is about fifteen years since we started hearing about Computational Ma terials Science and Materials Modelling and Design. Fifteen years is a long time and all of us realise that the use of computational methods in the design of materials has not been rapid enough. We also know the reasons for this. Mate rials properties are not dependent on a single phenomenon. The properties of materials cover a wide range from electronic, thermal, mechanical to chemical and electro-chemical. Each of these class of properties depend on specific phe nomenon that takes place at different scales or levels of length from sub atomic to visible length levels. The energies controlling the phenomena also varies widely from a fraction of an electron volt to many joules. The complexity of materials are such that while models and methods for treating individual phenomenon have been perfected, incorporating them into a single programme taking into account the synergism is a formidable task. Two specific areas where the progress has been very rapid and substantive are prediction of phase stability and phase diagrams and embrittlement of steels by metalloids. The first three sections of the book contain papers which review the theoreti cal principles underlying materials modeling and simulations and show how they can be applied to the problems just mentioned. There is now a strong interest in designing new materials starting from nanoparticles and clusters.
Contents
I Introduction.- Materials Modelling and Design: An Introduction.- II Methodologies.- Computational Modelling of Atomic-Scale Defect Phenomena in Compound Semiconductors.- The Generalized-Gradient Approximation to Density Functional Theory and Bonding.- Electronic Structure Calculations and Molecular Dynamics Using the Real-Space Method and Optimized Ultra-soft Pseudopotential.- Quantum Simulations Using Linear Scaling Methods: Clusters on Surfaces.- Electronic Structure of Disordered Alloys.- Computer Simulation of Structure and Dynamics in Complex Materials.- III Alloys.- First-Principles Thermodynamics of Alloys.- Electronic Structure of Binary Systems.- First-Principles Phase Stability Study of Metallic Alloys.- First-Principles Approach to Ordering and Clustering Behavior in Metallic Alloys: Application to Al-Li and Ni-Mo Systems.- Thermochemical Modeling of Ternary Alloys from Binary Systems.- Superconductivity in Zr2Rh and its Hydrides: Theory and Experiment.- IV Correlated Electron Systems.- Ab-initio Approach to Electronic Excitation Spectra in Perovskite LaMO3 Oxides.- Theory for the Interdependence of High-Tc Superconductivity and Dynamic Spin Fluctuations.- Electrical Resistivity and Positron Lifetime Studies in the Kondo Insulating System, FeSi1-xGex.- V Clusters and Nanomaterials.- Electronic Structure of Magic Metal Clusters and Cluster Assemblies.- Stability of Molecules and Clusters Studied Through First-Principles Total Energy Calculations.- Adsorption on Clusters.- Ab-initio Molecular Dynamics Study of Impurity in Metal Clusters: NanAl (n = 1-10).- Lyapunov Exponent at the Melting Transition in Small Ni Clusters.- Monte Carlo Studies of Argon Clusters Confined in Zeolites.- Structure-Property Relation in Oxide Nanoparticles.- Nanoparticles of II-VISemiconductors.- Cu Doped ZnO Quantum Dots: Intrinsic and Extrinsic Luminescence.- Carrier Dynamics in Porous and Nanocrystalline Silicon.- Anodisation Time Dependence of Photoluminiscence Properties of Porous Silicon.- Formation of Nanocrystalline Fe-Cu-Nb-Si-B Alloys.- Magnetic Properties of Ultra-fine ?' — Fe4N.- VI Surfaces and Interfaces.- First-Principles Calculation of Surface Step Energies and Interactions.- Deposition of Ga and As Adatoms on the Ge(111) and Si(111) Surfaces: A First-Principles Study.- Steering and Isotope Effects in the Dissociative Adsorbtion of H2/Pd(100).- Growth and Magnetism of Rough Transition Metal Overlayers.- Quantum Adsorbates: Helium in Zeolites.- Effect of High-Energy Heavy-Ion Irradiation on Fe/Tb Multilayers.- VII Phase Transitions.- Isostructural Solid-Solid Transition in Crystalline Systems with Short Ranged Interaction.- Quantum Effects and Phase Transitions in Adsorbed Molecular Layers.- Anchoring Transitions of Nematic Liquid Crystals Induced by Solid Substrate.- Monte Carlo Simulation of the Kinetics of Martensitic-type Restacking Transitions: Dynamic Scaling and Universal Growth Exponents.- Structural Transitions of a Soft Solid: The Skyrmion Lattice.- Electronic Topological Transitions in Elemental Metals and Compounds.- Role of High Pressure in Designing Novel Phases.- Pressure-Induced Polymerisation of Fullerenes.- VIII Microstructure and Deformation.- Microstructural Evolution During Precipitation in Stressed Solids.- Modelling of Process for Controlled Microstructure of Material.- Multiscaling in Normal Grain Growth: A Monte Carlo Study.- Non-destructive Evaluation of Defects: A Model-Based Approach.- Deformation of Nanostructured Materials.- Mechanics of Powder Compaction.- Finite Element Modelling of the CreepBehaviour of Weldments.- List of Authors.
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