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6 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 V3Co by Materials Project

V3Co crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Co atoms. Both V–V bond lengths are 2.33 Å. All V–Co bond lengths are 2.60 Å. Co is bonded to twelve equivalent V atoms to form a mixture of edge and face-sharing CoV12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo3 by Materials Project

Co3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with twelve VCo12 cuboctahedra, edges with twenty-four CoV4Co8 cuboctahedra, faces with six equivalent VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.49 Å) V–Co bond lengths. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six CoV4Co8 cuboctahedra, corners with nine VCo12 cuboctahedra, edges with twenty-one CoV4Co8 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.45–2.53 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with twelve CoV4Co8 cuboctahedra, edges with eight VCo12 cuboctahedra, edges with sixteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fourteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. In the second Co site, Co is bonded to four V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with twelve CoV4Co8 cuboctahedra, edges with eight VCo12 cuboctahedra, edges with sixteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fourteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. In the third Co site, Co is bonded to four V and eight Co atoms to form CoV4Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV4Co8 cuboctahedra, edges with seven VCo12 cuboctahedra, edges with fourteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fifteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.50 Å. In the fourth Co site, Co is bonded to four V and eight Co atoms to form CoV4Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV4Co8 cuboctahedra, edges with seven VCo12 cuboctahedra, edges with fourteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fifteen CoV4Co8 cuboctahedra. The Co–V bond length is 2.48 Å. There are a spread of Co–Co bond distances ranging from 2.47–2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo by Materials Project

CoV is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All V–Co bond lengths are 2.51 Å. Co is bonded in a body-centered cubic geometry to eight equivalent V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo3 by Materials Project

Co3V is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded to twelve equivalent Co atoms to form VCo12 cuboctahedra that share corners with twelve equivalent VCo12 cuboctahedra, edges with twenty-four equivalent CoV4Co8 cuboctahedra, faces with six equivalent VCo12 cuboctahedra, and faces with twelve equivalent CoV4Co8 cuboctahedra. All V–Co bond lengths are 2.49 Å. Co is bonded to four equivalent V and eight equivalent Co atoms to form CoV4Co8 cuboctahedra that share corners with twelve equivalent CoV4Co8 cuboctahedra, edges with eight equivalent VCo12 cuboctahedra, edges with sixteen equivalent CoV4Co8 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with fourteen equivalent CoV4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo4 by Materials Project

VCo4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded to six equivalent V and six equivalent Co atoms to form VV6Co6 cuboctahedra that share corners with six equivalent VV6Co6 cuboctahedra, corners with six CoCo12 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with twelve equivalent CoV3Co9 cuboctahedra. All V–V bond lengths are 2.52 Å. All V–Co bond lengths are 2.57 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to three equivalent V and nine Co atoms to form CoV3Co9 cuboctahedra that share corners with twelve CoV3Co9 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoV3Co9 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with twelve CoV3Co9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.52 Å) Co–Co bond lengths. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent VV6Co6 cuboctahedra, corners with nine CoV3Co9 cuboctahedra, edges with three equivalent VV6Co6 cuboctahedra, edges with twenty-one CoV3Co9 cuboctahedra, and faces with eighteen CoV3Co9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.52 Å) Co–Co bond lengths. In the third Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent VV6Co6 cuboctahedra, corners with nine CoV3Co9 cuboctahedra, edges with three equivalent VV6Co6 cuboctahedra, edges with twenty-one CoV3Co9 cuboctahedra, and faces with eighteen CoV3Co9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.52 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent VV6Co6 cuboctahedra, corners with nine CoCo12 cuboctahedra, edges with three equivalent VV6Co6 cuboctahedra, edges with twenty-one CoCo12 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.52 Å. In the fifth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent VV6Co6 cuboctahedra, corners with nine CoV3Co9 cuboctahedra, edges with three equivalent VV6Co6 cuboctahedra, edges with twenty-one CoV3Co9 cuboctahedra, and faces with eighteen CoV3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.52 Å. In the sixth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent VV6Co6 cuboctahedra, corners with nine CoV3Co9 cuboctahedra, edges with three equivalent VV6Co6 cuboctahedra, edges with twenty-one CoV3Co9 cuboctahedra, and faces with eighteen CoV3Co9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.52 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗