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

F Fernandez and SA Paz and M Otero and D Barraco and EPM Leiva, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 16776-16784 (2021).

DOI: 10.1039/d1cp02216d

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 to obtain amorphous structures close to equilibrium. The features of this system analyzed for different alloy compositions are the partial radial distribution functions g(r), the first and second nearest neighbour coordination numbers and the short-order structure. The complex structure of the second peak of the Si-Li g(r) is elucidated using a cluster-connection analysis.

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