Enhanced Phase Stability of Sm2(Fe, Al)17Cx

Liu, Xubo; Nlebedim, Ikenna C.

doi:10.3390/inorganics13110358

Enhanced Phase Stability of Sm₂(Fe, Al)₁₇C_x

Journal Article · Tue Oct 28 00:00:00 EDT 2025 · Inorganics

DOI:https://doi.org/10.3390/inorganics13110358· OSTI ID:3001806

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Ames Laboratory (AMES), Ames, IA (United States)

Aluminum doping can improve the phase stability of metastable compound Sm₂Fe₁₇C_x with a high carbon content (x > 1.5). We investigated the preferential site substitution of Al, chemical bonding, and structural stability in Sm₂(Fe,Al)₁₇C₃ using first-principle calculations. Our results reveal a strong correlation between the preferential substitution of Fe by Al and the atomic site chemical environment, which affects the overall phase stability. Specifically, Al preferentially occupies the 9d site in Sm₂(Fe,Al)₁₇C₃. At the same time, Al prefers the site 6c in its parent phase Sm₂(Fe,Al)₁₇. Partial replacement of Fe with Al leads to a more negative formation energy, indicating enhanced thermodynamic stability. Crystal Orbital Hamilton Population (COHP) and Crystal Orbital Bond Index (COBI) analysis suggest that insertion of carbon weakens the bonding strength of Sm-Fe (18f) and Sm-Fe (18h), resulting in metastability of Sm₂Fe₁₇C_x. Doping Al strengthens Al-Fe, Al-Sm, Sm-Fe (18f, 18h) and Fe–C bonding in Sm₂(Fe,Al)₁₇C₃, as revealed by calculated COHP and COBI. These effects contribute to improved phase stability in the Al-doped 2:17 interstitial compound.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Materials & Manufacturing Technologies Office (AMMTO)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 3001806

Journal Information:: Inorganics, Journal Name: Inorganics Journal Issue: 11 Vol. 13; ISSN 2304-6740

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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