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Properties of Complex Inorganic Solids

  • Book
  • © 1997

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Editors:
  1. Antonios Gonis

    1. Lawrence Livermore National Laboratory, Livermore, USA

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  2. Annemarie Meike

    1. Lawrence Livermore National Laboratory, Livermore, USA

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  3. Patrice E. A. Turchi

    1. Lawrence Livermore National Laboratory, Livermore, USA

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Table of contents (60 chapters)

  1. Front Matter

    Pages i-xiii
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  2. Characterization and Phase Stability

    1. Front Matter

      Pages 1-1
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    2. Theory and computational methods

      1. Energetics of alloys
        • J. S. Faulkner, Yang Wang, Nassrin Moghadam, G. M. Stocks
        Pages 3-11
      2. Crystal Structure and Phase Stability in Fe1-xCox from AB Initio Theory
        • P. Söderlind, I. A. Abrikosov, P. James, B. Johansson, O. Eriksson
        Pages 13-17
      3. AB Initio Study of Phase Stability and Equation of State of Titanium Dioxide
        • Victor Milman
        Pages 19-24
      4. Augmented Space Recursion Approach for Alloy Phase Stability
        • Tanusri Saha-Dasgupta, Indra Dasgupta, Abhijit Mookerjee
        Pages 25-30
      5. Experimental Study of the Short Range Order in the PT-V System: Effective Pair Interactions as a Function of the Concentration
        • David Le Bolloc’h, Alphonse Finel, René Caudron
        Pages 31-37
      6. Analysis of the Effective Interatomic Interactions in Metallic Alloys
        • F. Máca, V. Drchal, J. Kudrnovský
        Pages 39-44
      7. Application of Continuous Displacement Treatment of CVM to Binary Alloy Systems
        • K. Masuda-Jindo, R. Kikuchi
        Pages 45-56
      8. Structural Stability in Fe-Based Alloys
        • P. James, I. A. Abrikosov, O. Eriksson, B. Johansson
        Pages 57-62
      9. Augmented Space Recursion Method for the Calculation of Electronic Structure of Random Alloys
        • Indra Dasgupta, Tanusri Saha-Dasgupta, Abhijit Mookerjee
        Pages 63-68
      10. The Vienna AB-Initio Simulation Program VASP: An Efficient and Versatile Tool for Studying the Structural, Dynamic, and Electronic Properties of Materials
        • J. Hafner, G. Kresse
        Pages 69-82
      11. Configurational Kinetics Studied by PPM
        • Tetsuo Mohri
        Pages 83-94
      12. The Martensitic Transformation in Iron-Nickel Alloys: A Molecular Dynamics Study
        • Ralf Meyer, Kai Kadau, Peter Entel
        Pages 95-100
      13. Kinetics at Early Stages of Phase Transformations in Metallic Alloys
        • K. D. Belashchenko, V. Yu. Dobretsov, V. G. Vaks
        Pages 101-113
      14. Total Energy Calculations of Alloys: Locally Self-Consistent Green’s Function Method
        • I. A. Abrikosov, S. I. Simak, B. Johansson
        Pages 115-120
      15. Roughening of an Antiphase Boundary Near a Bulk First Order Transition
        • T. Saha-Dasgupta, A. Finel
        Pages 121-127
      16. Effective Pair Interactions in Random Alloys by Direct Configurational Averaging
        • T. Hoshino, K. Masuda-Jindo
        Pages 129-132
      17. Theory of Surface Segregation: Self-Consistent Determination of the Concentration Profile
        • Václav Drchal, Alain Pasturel, Josef Kudrnovský, Antonios Gonis, Patrice Turchi
        Pages 133-138
      18. Calculation of the Electronic Structure of Antiferromagnetic Chromium with a Sinusoidal Spin Density Wave by the Method of Dirac Function Linear Combination
        • V. Yu. Trubitsin, V. P. Shirokovskii
        Pages 139-149
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Keywords

About this book

It is common practice today to use the term "alloy" in connection with specific classes of materials, with prominence given to metals and semiconductors. However, there is good justification for considering alloys in a unified manner based on properties rather than types of materials because, after all, to alloy means to mix. The scientific aspects of mixing together different materials has a very long history going back to early attempts to understand and control materials behavior for the service of mankind. The case for using the scientific term "alloy" to mean any material consisting of more than one element can be based on the following two considerations. First, many alloys are mixtures of metallic, semiconducting, and/or insulating materials, and the properties of an alloy, i.e., metallic, semiconducting, or insulating, are often functions of composition and of external conditions, such as temperature and pressure. Second, and most importantly, in attempting to understand the various properties of materials, whether physical, chemical, or mechanical,one is apt to use the terminology and experimental, formal, and computational methods in their study that transcend the type of material being studied.

Editors and Affiliations

  • Lawrence Livermore National Laboratory, Livermore, USA

    Antonios Gonis, Annemarie Meike, Patrice E. A. Turchi

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