Thermodynamic analysis of the topologically close packed σ phase in the Co–Cr system

Peisheng Wang*, Matthew C. Peters, Ursula R. Kattner, Kamal Choudhary, Gregory B. Olson

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in a CALPHAD (Calculation of phase diagrams) description has been applied in the present work. It was found that only the results from DFT calculations considering spin-polarization are necessary to obtain a reliable description of the σ phase. The benefits of this method are: the DFT calculation work can be reduced and the CALPHAD description of the magnetic contribution is more reliable. A revised thermodynamic description of the Co–Cr system is presented which gives improved agreement with experimental phase boundary data for the σ phase.

Original languageEnglish (US)
Pages (from-to)13-20
Number of pages8
JournalIntermetallics
Volume105
DOIs
StatePublished - Feb 2019

Keywords

  • CALPHAD
  • Co–Cr
  • DFT
  • Magnetism
  • TCP phase
  • σ phase

ASJC Scopus subject areas

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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