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Electronic Structure and Spin Correlations in Novel Magnetic Structures

The research has advanced understanding of the interrelation between the crystal structure and magnetism in several materials which are or can be of interest for the development of improved, specialized or more cost-effective permanent magnets, as well as in selected materials for biomedical and catalytic applications. Fundamental aspects of ferromagnetism were investigated for Mn-Ge, Co-V and Co-Ge nanoclusters and for melt-spun Co-Sn alloys. New solution-chemistry synthesis methods were designed and tested for Fe-Pt, Fe3C and Fe3O4 nanoparticles. Off-stoichiometric Laves phases in the Fe-Si-Zr, Fe-Nb and Fe-Ta systems, as well as Fe5(Si,Ge)B2 compounds were assessed as new rare-earth-free permanent magnet materials; all except the Fe-Si-Zr Laves phases were found to be promising enough to merit a further exploration. A new method for manufacturing rare-earth-free magnets based on the MnBi compound was developed; by purposely avoiding oxidation-sensitive fine single-crystalline powders, the new method yields magnets with a 50% larger energy storage capacity. Studies of rare-earth-lean permanent-magnet materials (lean compared to the currently predominant Nd-Fe-B materials) were focused on the tetragonal compound of the ThMn12 structure type and included both discovery and characterization of new formulations and exploration of new fabrication/processing techniques. Among the most significant achievements were successful preparation of a vanadium-lean SmFe11V compound, the first observation of thermomechanically induced texture in nanocrystalline Sm(Fe,V)12 alloys, and a breakthrough reduction-diffusion synthesis of Sm1-xZrx(Fe0.8Co0.2)11.2Ti0.8 single-crystal particles with a coercivity as high as 12.6 kOe. Several experiments aimed at improvement of the Nd-Fe-B magnet have also been undertaken including a five-fold increase of the coercivity through a grain-boundary diffusion treatment of a Nd10Fe84B6 nanocrystalline alloy.

36 MATERIALS SCIENCE↗

Materials Data on CoSn by Materials Project

CoSn crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Co is bonded in a 10-coordinate geometry to four equivalent Co and six Sn atoms. All Co–Co bond lengths are 2.65 Å. There are four shorter (2.61 Å) and two longer (2.65 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Co atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to six equivalent Co atoms.

36 MATERIALS SCIENCE↗

Materials Data on Co2Sn by Materials Project

SnCo2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co and five equivalent Sn atoms to form a mixture of distorted face and corner-sharing CoCo6Sn5 trigonal bipyramids. All Co–Co bond lengths are 2.79 Å. There are three shorter (2.47 Å) and two longer (2.62 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 8-coordinate geometry to eight Co and six equivalent Sn atoms. Both Co–Co bond lengths are 2.62 Å. All Co–Sn bond lengths are 2.79 Å. Sn is bonded in a 11-coordinate geometry to eleven Co atoms.

36 MATERIALS SCIENCE↗

Materials Data on CoSn3 by Materials Project

CoSn3 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Co is bonded in a 9-coordinate geometry to one Co and eight Sn atoms. The Co–Co bond length is 2.72 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Co and three Sn atoms. There are one shorter (2.93 Å) and two longer (3.14 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Co and seven Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.27 Å.

36 MATERIALS SCIENCE↗