Experimental Determination and Atomistic Simulation on the Structure of FeZn13

By X-ray diffraction combined with Rietveld structure refinement, the crystal structure of FeZn₁₃ was determined experimentally in this study. The results indicated that the structure of FeZn₁₃ is monoclinic and the lattice parameters are a = 1.3408 nm, b = 0.7605 nm, c = 0.5074 nm, and β = 127.206°. It was confirmed that Fe atoms occupy the 2c position (0, 0, 0.5) in space group C2/m, and the coordinates of Zn atoms at the Zn(1) position are (0.114, 0.5, 0.293), which supports the results from Belin et al. (Acta Cryst. C 56:267, 2000). In addition, an atomistic calculation was carried out to determine the crystal structure based on the interatomic potentials obtained using the lattice inversion method, and Fe atoms are substituted by Zn atoms in the narrow solubility range of FeZn₁₃, which is the fundamental for studying the solubility and site preference of alloying elements of FeZn₁₃. Good agreement between the experimental results and the theoretical calculations was achieved.