We investigate lithium oxide materials, including anti-fluorite Li2O and F�ppl Li2O2, by molecular dynamics simulations in order to gain insight into complex variable stoichiometry lithium-oxide surface composition and crystal growth processes significant to lithium-air battery discharge products which are difficult to observe directly by experiment. Lithium oxides are challenging materials to model computationally as the materials can behave as either an ionic  and a molecular solid, requiring robust treatment of both electrostatic and covalent interactions. We develop a dynamic charge-transfer bond order potential in order to model crystalline lithium-oxide materials in any stoichiometric ratio.

Lithium-oxide materials modeling with Li-air battery applications

248th National Meeting (2014)

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