Insight the effect of rigid boron chain substructure on mechanical, magnetic and electrical properties of β-FeB

Complex boron substructures lead to diversity properties for transition metal borides (TMBs), that provides them many application possibilities in numerous fields. To clarify the actual effect of boron substructures on mechanical, magnetic and electrical properties, we prepared polycrystalline β-FeB samples with zigzag boron chains by high pressure and high temperature. β-FeB exhibits high saturation magnetization (79.54 emu/g), good antioxidant capacity (> 800 K), high hardness (15.62 GPa) and low resistivity (3.4 × 10−6 Ω m); thus, it is a promising magnetic material for extreme environmental applications. Subsequently, we performed first-principle calculations combined with X-ray photoelectron spectroscopy analysis and found that the free electrons transferred from Fe atoms stabilize the zigzag boron chains. Spin selection occurs during electron transfer and bonding, with majority spin state electrons as the main participants. The zigzag boron chain substructure provides excellent mechanical properties, at the expense of electrical and magnetic properties. Therefore, we speculate that the spin-selective electrons transfer between the metal and boron substructure can effectively modulate the electrical, mechanical, and magnetic properties of TMBs. This study introduces an effective route for the design, preparation, and applications of high-hardness multifunctional TMBs.