Solid electrolyte interphase formation between the Li<sub>0.29</sub>La<sub>0.57</sub>TiO<sub>3</sub>solid-state electrolyte and a Li-metal anode: an<i>ab initio</i>molecular dynamics study
Diego E. Galvez‐Aranda, Jorge M. Seminario
Abstract
) phases were formed at the electrolyte/anode interphase. As the electric field increased, oxygen from the electrolyte diffused through the Li-metal anode, increasing the amount of O from deeper crystallographic planes of the electrolyte that reacted with Li and La. A strong reduction of Ti was expected from their Bader charge variation from +3.5 in the bulk to +2.5 at the interface. Due to the loss of Li atoms from the anode to form Li-oxide at the interphase, vacancies were created on the Li-metal, causing anode structure amorphization near the Li-oxide phase and keeping the rest of the anode structure as BCC. Therefore, the interface was unstable because of the continuous Li-oxide and La-oxide formation and growth, which were more pronounced when increasing the external electric field.