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

Abstract

Atomistic-scale structures of amorphous Li–Si alloys at different compositions. These structures were obtained from computational simulations using our recently developed density-functional tight-binding (DFTB) model. The resulting structures successfully reproduce experimental X-ray pair distribution functions, as well as NMR and Mössbauer spectra. Further details on these structures can be found in main publication: F. Fernandez, M. Otero, M. B. Oviedo, D. E. Barraco, S. A. Paz, E. P. M. Leiva. NMR, X-ray and Mössbauer results for amorphous Li–Si alloys using the density-functional tight-binding method. Physical Review B 108 (2023) 144201. https://doi.org/10.1103/PhysRevB.108.144201 More information on the new DFTB model for Li-Si can be found in: M. B. Oviedo, F. Fernandez, M. Otero, E. P. M. Leiva, S. A. Paz. Density Functional Tight-Binding Model for Lithium–Silicon Alloys. J. Phys. Chem. A. 127 (2023) 2637. https://doi.org/10.1021/acs.jpca.3c00075 The parameters of this DFTB model are also avaiable here: Oviedo, María Belén; Fernandez, Francisco; Otero, Manuel; Leiva, Ezequiel Pedro M.; Paz, Sergio Alexis; (2024) Modelo DFTB para aleaciones Litio-Silicio. Consejo Nacional de Investigaciones Científicas y Técnicas. (dataset). http://hdl.handle.net/11336/228435