NMR, x-ray, and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method

FERNANDEZ, F.; OTERO, M.; OVIEDO, M.B.; BARRACO, D.E.; PAZ, S.A.; LEIVA, E.P.M.

Physical Review B

American Physical Society

Año: 2023 vol. 108

2469-9950

Silicon anodes hold great promise for next-generation Li-ion batteries. The main obstacle to exploiting their high performance is the challenge of linking experimental observations to atomic structures due to the amorphous nature of Li-Si alloys. We unveil the atomistic-scale structures of amorphous Li-Si using our recently developed density functional tight-binding model. Our claim is supported by the successful reproduction of experimental x-ray pair distribution functions, NMR, and Mössbauer spectra using simple nearest-neighbor models. The predicted structures are publicly available.