عنوان

Frontiers in Materials Modelling and Design

9783642804786

9783642804809

b407663

Frontiers in Materials Modelling and Design

[Book]

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

edited by Vijay Kumar, Surajit Sengupta, Baldev Raj.

Berlin, Heidelberg :

Springer Berlin Heidelberg,

1998.

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-VI Semiconductors -- 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 Creep Behaviour of Weldments -- List of Authors.

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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.

9783642804809

Springer eBooks

Mathematical physics.

Nanotechnology.

Physics.

Software engineering.

Surfaces (Physics).

Kumar, Vijay.

Raj, Baldev.

Sengupta, Surajit.

SpringerLink (Online service)

20190301082200.0

[Book]

Y