Springer Series in Solid-State Sciences

Interatomic Potential and Structural Stability

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

Editors: Terakura, Kiyoyuki, Akai, Hisazumi (Eds.)

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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.

Table of contents (21 chapters)

  • Introduction

    Terakura, K.

    Pages 1-5

  • Parallel Computing and Order-N Methods

    Williams, A. R.

    Pages 9-14

  • Ab Initio Effective-Medium Theory for Al

    Stokbro, K. (et al.)

    Pages 15-22

  • Angular-Dependent Many-Atom Bond-Order Potentials

    Aoki, M. (et al.)

    Pages 23-32

  • Augmented-Plane-Wave Force Calculations for Transition-Metal Systems

    Oguchi, T.

    Pages 33-41

Buy this book

eBook $109.00
price for USA (gross)
  • ISBN 978-3-642-84968-8
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover $139.00
price for USA
  • ISBN 978-3-642-84970-1
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Interatomic Potential and Structural Stability
Book Subtitle
Proceedings of the 15th Taniguchi Symposium, Kashikojima, Japan, October 19–23, 1992
Editors
  • Kiyoyuki Terakura
  • Hisazumi Akai
Series Title
Springer Series in Solid-State Sciences
Series Volume
114
Copyright
1993
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-642-84968-8
DOI
10.1007/978-3-642-84968-8
Softcover ISBN
978-3-642-84970-1
Series ISSN
0171-1873
Edition Number
1
Number of Pages
X, 223
Topics