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.
Yang, Songge, et al. "Ab initio studies on structural and thermodynamic properties of magnetic Fe." Computational Materials Science, vol. 227, Jun. 2023. https://doi.org/10.1016/j.commatsci.2023.112299
Yang, Songge, Wang, Yi, Liu, Zi-Kui, & Zhong, Yu (2023). Ab initio studies on structural and thermodynamic properties of magnetic Fe. Computational Materials Science, 227. https://doi.org/10.1016/j.commatsci.2023.112299
Yang, Songge, Wang, Yi, Liu, Zi-Kui, et al., "Ab initio studies on structural and thermodynamic properties of magnetic Fe," Computational Materials Science 227 (2023), https://doi.org/10.1016/j.commatsci.2023.112299
@article{osti_2418148,
author = {Yang, Songge and Wang, Yi and Liu, Zi-Kui and Zhong, Yu},
title = {Ab initio studies on structural and thermodynamic properties of magnetic Fe},
annote = {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.},
doi = {10.1016/j.commatsci.2023.112299},
url = {https://www.osti.gov/biblio/2418148},
journal = {Computational Materials Science},
issn = {ISSN 0927-0256},
volume = {227},
place = {United States},
publisher = {Elsevier},
year = {2023},
month = {06}}
Basinski, Zbigniew Stanislaw; Hume-Rothery, William; Sutton, A. L.
Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 229, Issue 1179, p. 459-467https://doi.org/10.1098/rspa.1955.0102