First-principles investigation of L10-disorder phase equilibrium in Fe-Pt system

Tetsuo Mohri, Ying Chen

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54 Citations (Scopus)

Abstract

First-principles study is attempted to investigate L10-disorder phase equilibrium in Fe-Pt system. The present study consists of electronic structure total energy calculations by FLAPW for the ground state and statistical mechanics calculations by Cluster Variation Method for finite temperatures. It is revealed that the magnetism plays a crucial role in the phase stability. The spin polarized FLAPW calculation confirms that the most stable magnetic state for FePt3 (L12) is anti-ferro, and the incorporation of anti-ferro magnetic state is critical to reproduce the experimental L10-disorder transition temperature. Thermal vibration effects considered based on Debye-Gruneisen model further improve the calculated transition temperature.

Original languageEnglish
Pages (from-to)2104-2109
Number of pages6
JournalMaterials Transactions
Volume43
Issue number8
DOIs
Publication statusPublished - 2002 Aug
Externally publishedYes

Keywords

  • Cluster expansion
  • Cluster variation method
  • Debye-Gruneisen model
  • Full-potential linearized augmented-plane-wave method (FLAPW)
  • Iron-platinum system
  • L1-disorder
  • Magnetism

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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