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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

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↗
DOE OSTI2020

Materials Data on Fe3Pt by Materials Project

Fe3Pt is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Pt atoms to form distorted FeFe8Pt4 cuboctahedra that share corners with twelve equivalent FeFe8Pt4 cuboctahedra, edges with eight equivalent PtFe12 cuboctahedra, edges with sixteen FeFe8Pt4 cuboctahedra, faces with four equivalent PtFe12 cuboctahedra, and faces with fourteen FeFe8Pt4 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.71 Å) Fe–Fe bond lengths. All Fe–Pt bond lengths are 2.62 Å. In the second Fe site, Fe is bonded to eight equivalent Fe and four equivalent Pt atoms to form FeFe8Pt4 cuboctahedra that share corners with twelve equivalent FeFe8Pt4 cuboctahedra, edges with eight equivalent PtFe12 cuboctahedra, edges with sixteen equivalent FeFe8Pt4 cuboctahedra, faces with four equivalent PtFe12 cuboctahedra, and faces with fourteen FeFe8Pt4 cuboctahedra. All Fe–Pt bond lengths are 2.71 Å. Pt is bonded to twelve Fe atoms to form PtFe12 cuboctahedra that share corners with twelve equivalent PtFe12 cuboctahedra, edges with twenty-four FeFe8Pt4 cuboctahedra, faces with six equivalent PtFe12 cuboctahedra, and faces with twelve FeFe8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Pt by Materials Project

Fe3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Pt atoms to form distorted FeFe8Pt4 cuboctahedra that share corners with twelve equivalent FeFe8Pt4 cuboctahedra, edges with eight equivalent PtFe12 cuboctahedra, edges with sixteen equivalent FeFe8Pt4 cuboctahedra, faces with four equivalent PtFe12 cuboctahedra, and faces with fourteen equivalent FeFe8Pt4 cuboctahedra. All Fe–Fe bond lengths are 2.65 Å. All Fe–Pt bond lengths are 2.65 Å. Pt is bonded to twelve equivalent Fe atoms to form PtFe12 cuboctahedra that share corners with twelve equivalent PtFe12 cuboctahedra, edges with twenty-four equivalent FeFe8Pt4 cuboctahedra, faces with six equivalent PtFe12 cuboctahedra, and faces with twelve equivalent FeFe8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePt by Materials Project

FePt is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Pt2- atoms. All Fe–Pt bond lengths are 2.70 Å. Pt2- is bonded to eight equivalent Fe2+ and four equivalent Pt2- atoms to form a mixture of distorted corner, edge, and face-sharing PtFe8Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePt3 by Materials Project

FePt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe2+ is bonded to twelve equivalent Pt+0.67- atoms to form FePt12 cuboctahedra that share corners with twelve equivalent FePt12 cuboctahedra, edges with twenty-four equivalent PtFe4Pt8 cuboctahedra, faces with six equivalent FePt12 cuboctahedra, and faces with twelve equivalent PtFe4Pt8 cuboctahedra. All Fe–Pt bond lengths are 2.74 Å. Pt+0.67- is bonded to four equivalent Fe2+ and eight equivalent Pt+0.67- atoms to form distorted PtFe4Pt8 cuboctahedra that share corners with twelve equivalent PtFe4Pt8 cuboctahedra, edges with eight equivalent FePt12 cuboctahedra, edges with sixteen equivalent PtFe4Pt8 cuboctahedra, faces with four equivalent FePt12 cuboctahedra, and faces with fourteen equivalent PtFe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Pt by Materials Project

Fe2Pt is beta-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe is bonded to nine equivalent Fe and three equivalent Pt atoms to form distorted FeFe9Pt3 cuboctahedra that share corners with three equivalent PtFe6Pt6 cuboctahedra, corners with nine equivalent FeFe9Pt3 cuboctahedra, edges with nine equivalent PtFe6Pt6 cuboctahedra, edges with fifteen equivalent FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with twelve equivalent FeFe9Pt3 cuboctahedra. There are three shorter (2.36 Å) and six longer (2.62 Å) Fe–Fe bond lengths. All Fe–Pt bond lengths are 2.69 Å. Pt is bonded to six equivalent Fe and six equivalent Pt atoms to form PtFe6Pt6 cuboctahedra that share corners with six equivalent FeFe9Pt3 cuboctahedra, corners with six equivalent PtFe6Pt6 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with eighteen equivalent FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with twelve equivalent FeFe9Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Pt by Materials Project

Fe3Pt crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Fe and three equivalent Pt atoms to form distorted FeFe9Pt3 cuboctahedra that share corners with twelve equivalent FeFe9Pt3 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with eighteen FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with twelve FeFe9Pt3 cuboctahedra. There are three shorter (2.50 Å) and six longer (2.72 Å) Fe–Fe bond lengths. All Fe–Pt bond lengths are 2.69 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent PtFe6Pt6 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with eighteen FeFe9Pt3 cuboctahedra, and faces with eighteen FeFe9Pt3 cuboctahedra. All Fe–Fe bond lengths are 2.72 Å. In the third Fe site, Fe is bonded to nine Fe and three equivalent Pt atoms to form distorted FeFe9Pt3 cuboctahedra that share corners with seventeen FeFe9Pt3 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with sixteen FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with fifteen FeFe9Pt3 cuboctahedra. There are three shorter (2.50 Å) and six longer (2.72 Å) Fe–Fe bond lengths. All Fe–Pt bond lengths are 2.69 Å. In the fourth Fe site, Fe is bonded to sixteen Fe atoms to form FeFe16 cuboctahedra that share corners with six equivalent PtFe6Pt6 cuboctahedra, corners with sixteen FeFe9Pt3 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with eighteen FeFe9Pt3 cuboctahedra, and faces with thirty-four FeFe9Pt3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–5.45 Å. In the fifth Fe site, Fe is bonded to nine Fe and three equivalent Pt atoms to form distorted FeFe9Pt3 cuboctahedra that share corners with seventeen FeFe9Pt3 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with sixteen FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with fifteen FeFe9Pt3 cuboctahedra. All Fe–Fe bond lengths are 2.72 Å. All Fe–Pt bond lengths are 2.69 Å. Pt is bonded to six equivalent Fe and six equivalent Pt atoms to form distorted PtFe6Pt6 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent PtFe6Pt6 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with eighteen FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with twelve equivalent FeFe9Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗