Characterization of amorphous LixSi structures from ReaxFF via accelerated exploration of local minima

Motivated by the abundant experimental work in the area of Li-ion batteries, in the present work we characterize via computer simulations the structure of Si–Li amorphous alloys in a wide range of compositions. Using a reactive force field we propose a novel accelerated exploration of local minima t...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2021-08, Vol.23 (31), p.16776-16784
Hauptverfasser:	Fernandez, Francisco, Paz, Sergio Alexis, Otero, Manuel, Barraco, Daniel, Leiva, Ezequiel P M
Format:	Artikel
Sprache:	eng
Schlagworte:	Amorphous alloys Amorphous structure Composition Coordination numbers Distribution functions Lithium-ion batteries Metallic glasses Radial distribution Rechargeable batteries
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