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Interatomic Potential and Structural Stability

Proceedings of the 15th Taniguchi Symposium, Kashikojima, Japan, October 19–23, 1992

  • Conference proceedings
  • © 1993

Overview

Editors:
  1. Kiyoyuki Terakura

    1. Institute for Solid State Physics, The University of Tokyo, Roppongi, Minato-ku, Tokyo 106, Japan

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  2. Hisazumi Akai

    1. Department of Physics, Nara Medical University, Kashihara, Nara 634, Japan

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    You can also search for this editor in PubMed   Google Scholar

Part of the book series: Springer Series in Solid-State Sciences (SSSOL, volume 114)

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Table of contents (21 papers)

  1. Front Matter

    Pages I-X
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  2. Introduction

    1. Introduction

      • K. Terakura
      Pages 1-5

  3. New Developments in Methodology

    1. Front Matter

      Pages 7-7
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    2. Parallel Computing and Order-N Methods

      • A. R. Williams
      Pages 9-14

    3. Ab Initio Effective-Medium Theory for Al

      • K. Stokbro, N. Chetty, K. W. Jacobsen, J. K. Nørskov
      Pages 15-22

    4. Angular-Dependent Many-Atom Bond-Order Potentials

      • M. Aoki, P. Gumbsch, D. G. Pettifor
      Pages 23-32

    5. Augmented-Plane-Wave Force Calculations for Transition-Metal Systems

      • T. Oguchi
      Pages 33-41

    6. Structural Optimization with the KKR Method and Its Application to Interstitial Impurities in Mg

      • H. Akai
      Pages 42-53

  4. Applications to Defects, Clusters and Surfaces

    1. Front Matter

      Pages 55-55
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    2. Conjugate-Gradient Total-Energy Minimization: Defects in Silicon

      • A. Oshiyama, O. Sugino, M. Saito
      Pages 57-66

    3. Structural Trends in Clusters and Disordered Systems

      • R. O. Jones
      Pages 67-76

    4. Order-Disorder Phase Transition on the Si(001) Surface

      • K. Inoue, Y. Morikawa, K. Terakura, M. Nakayama
      Pages 77-87

    5. First-Principles Structural Optimization of the Al/Si Surface

      • T. Fujiwara, Y. Yamamoto, M. Arai, H. Tsuge
      Pages 88-97

    6. Alkali-Metal Adsorption on the Si(001) Surface

      • Y. Morikawa, K. Kobayashi, K. Terakura
      Pages 98-111

    7. Structural and Vibrational Properties of Alkali Overlayers on Metals

      • H. Ishida, Y. Morikawa
      Pages 112-120

    8. Atomic and Electronic Structure of Some Exotic Surfaces Revealed by Scanning Tunneling Microscopy

      • M. Tsukada
      Pages 121-130

  5. Phase Stability and Kinetics in Alloys and Compounds

    1. Front Matter

      Pages 131-131
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    2. Order and Phase Stability in Alloys

      • F. Ducastelle
      Pages 133-142

    3. From Electronic Structure to Phase Diagrams

      • J. M. Sanchez, J. D. Becker
      Pages 143-156

    4. Phase Diagram for Long Period Stacking Variants

      • M. Kaburagi, D. de Fontaine
      Pages 157-167
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Keywords

About this book

Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.

Editors and Affiliations

  • Institute for Solid State Physics, The University of Tokyo, Roppongi, Minato-ku, Tokyo 106, Japan

    Kiyoyuki Terakura

  • Department of Physics, Nara Medical University, Kashihara, Nara 634, Japan

    Hisazumi Akai

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