Chapter 11. Ab-Initio Methods and Applications

  1. Prof. Wolfgang Pfeiler
  1. Stefan Müller1,
  2. Walter Wolf2 and
  3. Raimund Podloucky3

Published Online: 20 SEP 2007

DOI: 10.1002/9783527614196.ch11

Alloy Physics: A Comprehensive Reference

Alloy Physics: A Comprehensive Reference

How to Cite

Müller, S., Wolf, W. and Podloucky, R. (2007) Ab-Initio Methods and Applications, in Alloy Physics: A Comprehensive Reference (ed W. Pfeiler), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527614196.ch11

Editor Information

  1. University of Vienna, Faculty of Physics, Dynamics of Condensed Systems, Strudlhofgasse 4, 1090 Vienna, Austria

Author Information

  1. 1

    Universität Erlangen-Nürnberg, Lehrstuhl für Festkörperphysik, Staudtstraße 7, 91058 Erlangen, Germany

  2. 2

    Materials Design s.a.r.l., 44 avenue F.-A. Bartholdi, 72000 Le Mans, France

  3. 3

    University of Vienna, Faculty of Chemistry, Department of Physical Chemistry, Sensengasse 8, 1090 Vienna, Austria

Publication History

  1. Published Online: 20 SEP 2007
  2. Published Print: 11 JUL 2007

ISBN Information

Print ISBN: 9783527313211

Online ISBN: 9783527614196

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Keywords:

  • alloy physics;
  • ab-initio methods;
  • applications;
  • theoretical background

Summary

This chapter contains sections titled:

  • Introduction

  • Theoretical Background

    • Density Functional Theory

    • Computational Methods

    • Elastic Properties

    • Vibrational Properties

  • Applications

    • Structural and Phase Stability

    • Point Defects

    • Diffusion Processes

    • Impurity Effects on Grain Boundary Cohesion

    • Toward Multiscale Modeling: Cluster Expansion

    • Search for Ground-State Structures

    • Ordering and Decomposition Phenomena in Binary Alloys

  • Outlook

  • References