Theoretical investigation of Fe-Rh binary nanoalloys: Chemical ordering and magnetic behavior

Gupta and Density Functional Theory (DFT) calculations were performed to investigate of structural and magnetic behaviors of 19 atom FenRh19-n (n=0-19) nanoalloys. A double icosahedron structure was considered for FenRh19-n (n=0-19) nanoalloys. Significantly, the effects of Fe atom addition on the chemical ordering, stability and total magnetic moments of the nanoalloys were investigated. Local optimization results at the Gupta level show that the Fe atoms are located in the center of the double icosahedron structure and finally in the equatorial region on the surface. The mixing energy analysis obtained that Fe12Rh7 and Fe4Rh15 nanoalloys are the most stable compositions at Gupta and DFT levels, respectively. It was found that FenRh19-n (n=0-19) nanoalloys are energetically suitable for mixing at both Gupta and DFT levels. Also, the bond order parameter result is compatible with the mixing energy analysis result. The total magnetic moments of the FenRh19-n (n=0-19) nanoalloys increase with the addition of the Fe atom, which is a ferromagnetic metal.

Automated summary

Gupta and Density Functional Theory (DFT) calculations were conducted to investigate the structural and magnetic behaviors of FenRh19-n (n=0-19) nanoalloys composed of 19 atoms. It was found that the addition of Fe atoms had significant effects on the chemical ordering, stability, and total magnetic moments of the nanoalloys. Fe atoms were observed to be located in the center and equatorial region of the double icosahedron structure. The most stable compositions were determined to be Fe12Rh7 and Fe4Rh15 nanoalloys according to the Gupta and DFT calculations, respectively. The results also indicated that the FenRh19-n (n=0-19) nanoalloys were energetically suitable for mixing at both Gupta and DFT levels. Furthermore, the increase in total magnetic moments of the nanoalloys correlated with the addition of Fe atoms, which exhibit ferromagnetic properties.