The grain boundary diffusion process employing a mixed diffusion source, comprising heavy rare-earth elements and low-melting metals, significantly enhances the coercivity (H_cj) of sintered Nd-Fe-B magnets. In the present study, Tb and Ga were deposited onto the surface of Nd-Fe-B magnets to serve as a diffusion source for improving hard magnetic properties. The effects of varying deposition sequences of Tb and Ga on the magnetic properties and microstructure of the magnets were analyzed. The findings demonstrate that TbF₃ grain boundary diffusion facilitated by Ga effectively increases the efficiency of Tb substitution, leading to enhanced coercivity. When Tb and Ga are deposited simultaneously, coercivity shows a notable improvement of 53.15% compared to the untreated magnet, with no reduction in remanence. Additionally, thermal stability is enhanced, resulting in superior overall magnetic properties. Microstructural analysis reveals that Ga promotes the diffusion of Tb into the magnet. In the magnet where Tb and Ga are co-deposited, the formation of a thinner and more uniform (Nd,Tb)₂Fe₁₄B shell–core structure, along with the greater infiltration depth of Tb, leads to a broader distribution of core–shell structures within the magnet. This effectively increases the anisotropy fields (H_A) of the main phase grains, preventing the nucleation of antiferromagnetic domains at the edges of main-phase grains, thereby enhancing coercivity. Furthermore, the corrosion resistance of the magnet subjected to mixed diffusion is improved. This study provides a foundation for producing highly efficient magnets with a lower content of heavy rare-earth elements. The simplicity and flexibility of the process make it highly suitable for industrial applications.

Doping alkali metals into boron clusters can effectively compensate for the intrinsic electron deficiency of boron and lead to interesting boron-based binary clusters, owing to the small electronegativity of the former elements. We report on the computational design of a three-layered sandwich cluster, Na₅B₇, on the basis of global-minimum (GM) searches and electronic structure calculations. It is shown that the Na₅B₇ cluster can be described as a charge-transfer complex: [Na₄]²⁺[B₇]³⁻[Na]⁺. In this sandwich cluster, the [B₇]³⁻ core assumes a molecular wheel in shape and features in-plane hexagonal coordination. The magic 6π/6σ double aromaticity underlies the stability of the [B₇]³⁻ molecular wheel, following the (4n + 2) Hückel rule. The tetrahedral Na₄ ligand in the sandwich has a [Na₄]²⁺ charge-state, which is the simplest example of three-dimensional aromaticity, spherical aromaticity, or superatom. Its 2σ electron counting renders σ aromaticity for the ligand. Overall, the sandwich cluster has three-fold 6π/6σ/2σ aromaticity. Molecular dynamics simulation shows that the sandwich cluster is dynamically fluxional even at room temperature, with a negligible energy barrier for intramolecular twisting between the B₇ wheel and the Na₄ ligand. The Na₅B₇ cluster offers a new example for dynamic structural fluxionality in molecular systems.

A Co-doped porous carbon was successfully fabricated by a facile carbonizing procedure using coal hydrogasification semi-coke (SC) as the carbon and cobalt nitrate as the magnetic precursors, respectively. The mass ratio of the precursors was changed to regulate the microwave absorption (MA) capabilities. The favorable MA capabilities are a result of a synergistic interaction be-tween the dielectric loss from the carbon framework, the magnetic loss from nano-sized Co particles, and multiple scattering from the residual pores. At a thickness of 4.0 mm, the Co/C composite showed the lowest reflection loss of −33.45 dB when the initial mass ratio of cobalt nitrate and SC was 1:1. The effective absorbing bandwidth (EAB) could achieve 3.5 GHz at 2 mm thickness. This work not only opens up a new avenue for the facile fabrication of dielectric and magnetic loss combinations and their structural design, but it also creates a new route for the high value-added exploitation of SC.

We studied the boron-based composite cluster B₈Al₃⁺ doped with Al atoms. The global minimum structure of the B₈Al₃⁺ cluster is a three-layer structure, consisting of three parts: an Al₂ unit, a B₈ ring and an isolated Al atom. Charge calculations analysis shows that the cluster can be expressed as [Al]⁺[B₈]²⁻[Al₂]²⁺, has 6π/6σ double aromaticity and follows the (4n+2) Hückel rule. Born–Oppenheimer molecular dynamics (BOMD) simulation shows that the B₈Al₃⁺ cluster has dynamic fluxionality properties. Remarkably, at the single-point coupled cluster singles, doubles and triples (CCSD(T)) level, the energy barrier for intramolecular rotation is merely 0.19 kcal mol⁻¹. [B₈]²⁻ molecular wheels have magical 6π/6σ double aromaticity properties, providing a continuous cloud of delocalized electrons, which is a key factor in the dynamic fluxionality of the cluster. The B₈Al₃⁺ cluster provides a new example of dynamic structural fluxionality in molecular systems.

Doping boron clusters with metallic elements can tune the structural, electronic, and bonding properties. We report on the computational design of a zinc-rich D3h (1A1′) B3Zn6− alloy cluster, whose global-minimum structure is a hybrid between prismatic, sandwich-like, and core–shell tubular geometries. The binary cluster features a linear B3 chain along its C3 axis, as well as three lateral Zn–Zn dimers, in which a central B atom is sandwiched by two quasi-planar BZn3 units in an eclipsed form. Chemical bonding analyses show that the B3 chain motif has Lewis-type B–B σ single bonds and a pair of orthogonal three-center two-electron (3c-2e) π bonds, collectively leading to a B–B bond order of two. Stabilizing a boron single chain is scarce in the literature, as is observing a series of double B=B bonds in a monoatomic chain fashion. The triangular pyramid BZn3 units are each in a unique triplet σ2σ*1σ*1 configuration, thus rendering σ aromaticity to the cluster according to the reversed 4n Hückel rule. It is proposed that the alloy cluster can be rationalized using the concept of electronic transmutation, wherein a close chemical analogy to the carbon dioxide (CO2) molecule is established.