Bahrami Maryam, Bahrami Mehrangiz, Hoseini S Jafar, Ghatee Mohammad Hadi
Department of Chemistry, Faculty of Science, Eram Campus, Shiraz University, Shiraz, 71946, Iran.
Sci Rep. 2025 Jun 3;15(1):19451. doi: 10.1038/s41598-025-01130-y.
Bimetallic nanoalloys combining magnetic and noble metals are promising for magnetic sensors, catalysis, optical detection, and biomedical imaging applications. Their development relies on understanding morphology, electronic structure, and crystallography. This study explores iron-based magnetic nanoalloys using efficient synthesis and advanced characterization. Molecular dynamics (MD) simulations examined atomic-scale morphology and structural features, linking them to magnetic behavior. A spin-lattice dynamics algorithm simulated iron-copper (FeCu) nanoalloys of varying sizes and compositions. FeCu nanoalloys were synthesized via a one-step reduction reaction and analyzed using multiple techniques, yielding nanoparticles with high saturation magnetization and an 11 nm average size. Simulations and experiments confirmed core-shell (CS) and Janus morphologies, where copper shells an iron core. Findings suggest that composition, rather than morphology alone, predominantly influences magnetic properties, while the core-shell morphology enhances oxidation resistance due to the noble copper metal employed. This study is the first to integrate the spin-lattice algorithm with experimental analysis, providing consistent insights into design and accurate characterization. Thus, it confirms the practical and novel synthesis of low-size FeCu nanoparticles with ideal superparamagnetic properties-exhibiting no hysteresis-suitable for various research and industrial applications.
结合磁性金属和贵金属的双金属纳米合金在磁传感器、催化、光学检测和生物医学成像应用方面具有广阔前景。它们的发展依赖于对形态、电子结构和晶体学的理解。本研究利用高效合成和先进表征方法探索铁基磁性纳米合金。分子动力学（MD）模拟研究了原子尺度的形态和结构特征，并将它们与磁行为联系起来。一种自旋晶格动力学算法模拟了不同尺寸和成分的铁铜（FeCu）纳米合金。通过一步还原反应合成了FeCu纳米合金，并使用多种技术进行分析，得到了具有高饱和磁化强度且平均尺寸为11纳米的纳米颗粒。模拟和实验证实了核壳（CS）和双面形态，即铜包覆铁核。研究结果表明，主要影响磁性的是成分而非仅仅形态，同时由于使用了贵金属铜，核壳形态增强了抗氧化性。本研究首次将自旋晶格算法与实验分析相结合，为设计提供了一致的见解并实现了精确表征。因此，它证实了具有理想超顺磁性特性（无磁滞）的小尺寸FeCu纳米颗粒的实用且新颖的合成方法，适用于各种研究和工业应用。
