Deakin University
Browse

Theoretical Investigation of Fe-Based Phase Equilibria from the First-Principles

journal contribution
posted on 2025-03-17, 03:01 authored by Ying (Ian) ChenYing (Ian) Chen, Shuichi Iwata, Tetsuo Mohri
Theoretical investigation of the phase equilibira of three kinds of Fe-based alloys, Fe-Ni, Fe-Pd and Fe-Pt systems is attempted by combining FLAPW total energy calculations and Cluster Variation Method. It is revealed that the magnetism plays a crucial role in the phase stability and spin polarized calculation is indispensable. The experimental L10-disorder transition temperatures are reproduced with fairly high accuracy. Thermal vibration effects incorporated based on the Debye-Gruneisen model further improve the calculated transition temperatures. Furthermore, the influence of the various effective cluster interactions on phase stability is calculated systematically.

History

Journal

Materials Science Forum

Volume

475-479

Pagination

3127-3130

Location

Zurich, Switzerland

Open access

  • No

ISSN

0255-5476

eISSN

1662-9752

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal

Publisher

Trans Tech Publications

Usage metrics

    Research Publications

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC