Comparative Computational Study of the Energetics of Li, Na, and Mg Storage in Amorphous and Crystalline Silicon

Fleur Legrain, Oleksandr I. Malyi, Sergei Manzhos

To assess the potential of amorphous Si (a-Si) as an anode for Li, Na, and Mg-ion batteries, the energetics of Li, Na, and Mg atoms in a-Si are computed from first-principles and c…