2025/09/20 by Shiya Chen, Paul Oftedahl, Chen, Shiya +17
Engineering · Materials Science · #Advanced Materials Characterization Techniques #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #X-ray Diffraction in Crystallography
paper · pdf · doi:10.48550/arxiv.2509.16515
openalex publication_date 2025/09/20 · openalex created_date 2025/10/16 · openalex updated_date 2026/07/31
Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of Li3Fe8B8, featuring 1D channels that enable rapid Li-ion transport. Ab initio molecular dynamics simulations show that the Li-ion diffusion coefficient in Li3Fe8B8 surpasses that of common electrode and conductive additive materials by several orders of magnitude. The high diffusion in Li3Fe8B8 can be explained by the Frenkel-Kontorova model, which describes an incommensurate state between the Li diffusion chain and the periodic potential field caused by the FeB backbone structure. The favorable lithium-ion diffusivity and mechanical properties of Li3Fe8B8 make it a promising conductive additive for battery materials. Its itinerant ferromagnetism also offers a platform for exploring correlated-electron magnetism and spin-dependent phenomena.