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Frontiers in Materials Modelling and Design

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

  • Conference proceedings
  • © 1998

Overview

Editors:
  1. Vijay Kumar

    1. Materials Science Division, Indira Gandhi Centre for Atomic Research, Kalpakkam, India

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  2. Surajit Sengupta

    1. Materials Science Division, Indira Gandhi Centre for Atomic Research, Kalpakkam, India

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    You can also search for this editor in PubMed   Google Scholar

  3. Baldev Raj

    1. Metallurgy and Materials Group, Indira Gandhi Centre for Atomic Research, Kalpakkam, India

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    You can also search for this editor in PubMed   Google Scholar

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Table of contents (50 papers)

  1. Correlated Electron Systems

    1. Electrical Resistivity and Positron Lifetime Studies in the Kondo Insulating System, FeSi1−xGex

      • A. Bharathi, Y. Hariharan, Awadhesh Mani, C. S. Sundar
      Pages 170-176

  2. Clusters and Nanomaterials

    1. Front Matter

      Pages 177-177
      Download chapter PDF

    2. Electronic Structure of Magic Metal Clusters and Cluster Assemblies

      • P. Jena, S. N. Khanna, B. K. Rao
      Pages 179-186

    3. Stability of Molecules and Clusters Studied Through First-Principles Total Energy Calculations

      • S. Mukherjee, A. P. Seitsonen, R. M. Nieminen
      Pages 187-192

    4. Adsorption on Clusters

      • Vijay Kumar
      Pages 193-201

    5. Ab-initio Molecular Dynamics Study of Impurity in Metal Clusters : Na n Al (n=l−10)

      • D. G. Kanhere, Ajeeta Dhavale, Vaishali Shah
      Pages 202-208

    6. Lyapunov Exponent at the Melting Transition in Small Ni Clusters

      • Vishal Mehra, Ramakrishna Ramaswamy
      Pages 209-213

    7. Monte Carlo Studies of Argon Clusters Confined in Zeolites

      • R. Chitra, S. Yashonath
      Pages 214-227

    8. Structure-Property Relations in Oxide Nanoparticles

      • Pushan Ayyub
      Pages 228-235

    9. Nanoparticles of II — VI Semiconductors

      • S. K. Kulkarni, Manisha Kundu, Pramod Borse
      Pages 236-243

    10. Cu Doped ZnO Quantum Dots: Intrinsic and Extrinsic Luminescence

      • Shailaja Mahamuni, Kavita Borgohain, B. S. Bendre, S. S. Joshi
      Pages 244-249

    11. Carrier Dynamics in Porous and Nanocrystalline Silicon

      • Vijay A. Singh, George C. John
      Pages 250-256

    12. Anodisation Time Dependence of Photoluminescence Properties of Porous Silicon

      • R. Rajaraman, Padma Gopalan, B. S. Panigrahi, M. Premila
      Pages 257-260

    13. Formation of Nanocrystalline Fe-Cu-Nb-Si-B Alloys

      • Neeru Bhagat, Ajay Gupta, P. Duhaj
      Pages 261-264

    14. Magnetic Properties of Ultra-fine γ′−Fe4N

      • R. N. Panda, N. S. Gajbhiye
      Pages 265-268
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Keywords

About this book

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.

Editors and Affiliations

  • Materials Science Division, Indira Gandhi Centre for Atomic Research, Kalpakkam, India

    Vijay Kumar, Surajit Sengupta

  • Metallurgy and Materials Group, Indira Gandhi Centre for Atomic Research, Kalpakkam, India

    Baldev Raj

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