Prediction of NMR, X-ray and Mössbauer experimental results for amorphous Li-Si alloys using a novel DFTB model

2023/05/18 by F. Fernández, Manuel Otero, Fernandez, Francisco +9
Materials Science · Physics and Astronomy · #Crystallography and Radiation Phenomena #Enzyme Structure and Function #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #X-ray Spectroscopy and Fluorescence Analysis

paper · pdf · doi:10.48550/arxiv.2305.11006

openalex publication_date 2023/05/18 · openalex created_date 2023/05/21 · openalex updated_date 2026/07/28

Abstract

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 neighbors models. The predicted structures are publicly available.

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