Interatomic Potential and Structural Stability

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

  • Kiyoyuki Terakura
  • Hisazumi Akai

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

Table of contents

  1. Front Matter
    Pages I-X
  2. Introduction

    1. K. Terakura
      Pages 1-5
  3. New Developments in Methodology

    1. Front Matter
      Pages 7-7
    2. A. R. Williams
      Pages 9-14
    3. K. Stokbro, N. Chetty, K. W. Jacobsen, J. K. Nørskov
      Pages 15-22
    4. M. Aoki, P. Gumbsch, D. G. Pettifor
      Pages 23-32
  4. Applications to Defects, Clusters and Surfaces

    1. Front Matter
      Pages 55-55
    2. A. Oshiyama, O. Sugino, M. Saito
      Pages 57-66
    3. K. Inoue, Y. Morikawa, K. Terakura, M. Nakayama
      Pages 77-87
    4. T. Fujiwara, Y. Yamamoto, M. Arai, H. Tsuge
      Pages 88-97
    5. Y. Morikawa, K. Kobayashi, K. Terakura
      Pages 98-111
  5. Phase Stability and Kinetics in Alloys and Compounds

    1. Front Matter
      Pages 131-131
    2. F. Ducastelle
      Pages 133-142
    3. J. M. Sanchez, J. D. Becker
      Pages 143-156
    4. M. Kaburagi, D. de Fontaine
      Pages 157-167

About these proceedings

Introduction

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.

Keywords

Bond-Order Potential Effective-Medium Theory Gradient Expansion Gradienten Entwicklung Interatom-Potential Interatomic Potential Local-Density Approximation (LDA) Phase Stability Potential Quanten Monte Carlo Quantum Monto Car materials science

Editors and affiliations

  • Kiyoyuki Terakura
    • 1
  • Hisazumi Akai
    • 2
  1. 1.Institute for Solid State PhysicsThe University of TokyoRoppongi, Minato-ku, Tokyo 106Japan
  2. 2.Department of PhysicsNara Medical UniversityKashihara, Nara 634Japan

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-84968-8
  • Copyright Information Springer-Verlag Berlin Heidelberg 1993
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Print ISBN 978-3-642-84970-1
  • Online ISBN 978-3-642-84968-8
  • Series Print ISSN 0171-1873
  • About this book