First-principles calculation of L10 -disorder phase equilibria for Fe-Ni system

Tetsuo Mohri, Ying Chen, Yu Jufuku

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)

Abstract

By combining Cluster Variation Method with FLAPW electronic structure total energy calculations and the Debye-Grüneisen theory within quasi-harmonic approximation, L10-disorder phase equilibria for Fe-Ni system are calculated. The transition temperature, 483 K, determined in the present calculation is lower than that obtained in the previous calculation without thermal vibration effects. The decrease of the transition temperature is ascribed to the enhanced phase stability of a disordered phase due to the thermal softening of a lattice.

Original languageEnglish
Pages (from-to)244-249
Number of pages6
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume33
Issue number1
DOIs
Publication statusPublished - 2009 Mar 1

Keywords

  • Cluster Variation Method
  • Fe-Ni phase diagram
  • Thermal vibration effects

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

Fingerprint Dive into the research topics of 'First-principles calculation of L1<sub>0</sub> -disorder phase equilibria for Fe-Ni system'. Together they form a unique fingerprint.

Cite this