Prediction of site preference and phase stability of transition metal based frank-kasper phases

Marcel H.F. Sluiter, Alain Pasturel, Yoshiyuki Kawazoe

Research output: Contribution to conferencePaperpeer-review

3 Citations (Scopus)

Abstract

Site preference of transition metals for crystal sites in Frank-Kasper type tetrahedrally close packed phases has been computed using density functional based electronic structure methods and cluster expansions. Comparisons with results from X-ray and neutron scattering experiments, where available, indicate that theoretical results are accurate. The cluster expansion method is used to analyze whether site preference is driven by onsite effects (such as atomic size) or chemical ordering effects (such as maximization of unlike bonds). Moreover the role of vibrational degrees of freedom on the site preference is discussed.

Original languageEnglish
Pages409-435
Number of pages27
Publication statusPublished - 2005
EventScience of Complex Alloy Phases Symposium - TMS 2005 Annual Meeting - San Francisco, CA, United States
Duration: 2005 Feb 132005 Feb 17

Other

OtherScience of Complex Alloy Phases Symposium - TMS 2005 Annual Meeting
CountryUnited States
CitySan Francisco, CA
Period05/2/1305/2/17

Keywords

  • Frank-kasper structures
  • Liquid metals
  • Phase diagram
  • Phase stability
  • Site preference

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys

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