Journal
MATERIALS
Volume 15, Issue 4, Pages -Publisher
MDPI
DOI: 10.3390/ma15041276
Keywords
hexagonal close-packed phase of iron; magnetic disorder
Categories
Funding
- Swedish Research Council [2015-5335, 2017-06474, 2019-04971]
- Swedish Foundation for Strategic Research [S14-0038, SM16-0036]
- Swedish Foundation for International Cooperation in Research and Higher Education [CH2020-8730]
- Chinese Scholarship Council
- Hungarian Scientific Research Fund [OTKA 128229]
- Carl Tryggers Foundation [CTS 19:212]
- National Natural Science Foundation of China (NSFC) [51611130062, 51374260]
- [2018-05973]
- Swedish Foundation for Strategic Research (SSF) [SM16-0036] Funding Source: Swedish Foundation for Strategic Research (SSF)
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This study investigates the equilibrium properties of paramagnetic hcp Fe using DFT modeling in combination with alloy theory. The theoretical results are consistent with experimental values when magnetic disorder is properly accounted for, and the longitudinal spin fluctuation effects further improve the theoretical description.
The hexagonal close-packed (hcp) phase of iron is unstable under ambient conditions. The limited amount of existing experimental data for this system has been obtained by extrapolating the parameters of hcp Fe-Mn alloys to pure Fe. On the theory side, most density functional theory (DFT) studies on hcp Fe have considered non-magnetic or ferromagnetic states, both having limited relevance in view of the current understanding of the system. Here, we investigate the equilibrium properties of paramagnetic hcp Fe using DFT modelling in combination with alloy theory. We show that the theoretical equilibrium c/a and the equation of state of hcp Fe become consistent with the experimental values when the magnetic disorder is properly accounted for. Longitudinal spin fluctuation effects further improve the theoretical description. The present study provides useful data on hcp Fe at ambient and hydrostatic pressure conditions, contributing largely to the development of accurate thermodynamic modelling of Fe-based alloys.
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