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First-principles insights into Si substitution effects in Sm2(Fe,Si)17Cx magnet
1Critical Materials Innovation Hub and Division of Critical Materials, Ames National Laboratory (US-DOE), Ames, Iowa 50011, USA.
The Journal of Chemical Physics
|April 1, 2026
Summary
Partial substitution of iron (Fe) with silicon (Si) enhances phase stability in Sm2Fe17Cx magnets. Silicon
Area of Science:
- Materials Science
- Solid State Physics
- Computational Chemistry
Background:
- Sm2Fe17Cx magnets are crucial for magnetic applications.
- Understanding phase stability is key to improving magnet performance.
- Silicon (Si) substitution is explored to enhance these properties.
Purpose of the Study:
- To elucidate the Si-substitution scheme in Sm2(Fe,Si)17C3.
- To analyze the impact of Si on phase stability and magnetic properties.
- To investigate the underlying chemical bonding mechanisms.
Main Methods:
- First-principles calculations.
- Chemical bonding analysis.
- Calculation of substitution energies, crystal orbital Hamilton populations, and crystal orbital bond index.
Main Results:
- Si substitution improves phase stability, with negative substitution energies.
- Si preferentially occupies the 9d site in Sm2(Fe,Si)17C3, unlike in Sm2(Fe,Si)17.
- Si substitution strengthens Sm-Fe bonds and reduces neighboring Fe magnetic moments.
Conclusions:
- Si substitution plays a dual role, enhancing structural stability and modifying magnetic characteristics.
- The findings provide insights into optimizing Sm2Fe17-based magnetic compounds.
- Preferential site occupancy of Si is linked to distinct chemical environments.
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