Ab initio studies on structural and thermodynamic properties of magnetic Fe

Songge Yang, Yi Wang, Zi Kui Liu, Yu Zhong

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The present work systematically investigates the total energy, phonon spectra, and thermodynamic properties of different polymorphs of pure Fe, i.e., FCC, BCC, and HCP, with the ab initio approach, considering various magnetic configurations. In general, the calculated energy vs. volume curves and phonon spectra agree well with previous calculations and the experimental data. In addition, their thermodynamic properties are estimated by the quasiharmonic approximation (QHA). Specifically, a superposition approach based on the latest Zentropy theory was utilized to predict magnetic transition temperatures and thermodynamic properties of pure Fe. With the ensemble of the partition function considering the multiplicity of each magnetic microstate, the current work successfully reproduced the Curie/Néel temperature and the Schottky anomaly of heat capacity in FCC, BCC, and HCP Fe purely based on the ab initio input, which exhibits good agreement with the experimental data and CALPHAD modeling.

Original languageEnglish (US)
Article number112299
JournalComputational Materials Science
StatePublished - Aug 2023

All Science Journal Classification (ASJC) codes

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics

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