There is currently much interest in developing electrochemical energy storage devices that go beyond Li-ion. First-principles statistical mechanics approaches are now capable of accurately predicting an electrode’s electrochemical properties, enabling the virtual exploration and design of new battery concepts. This talk will describe statistical mechanics approaches to predict voltage profiles, ion mobilities, order-disorder phenomena and phase transformation mechanisms in the context of a comparative study of the electrochemical properties of Li, Na and Mg based electrode materials. Significant differences in electrochemical properties are predicted among Li, Na and Mg intercalation compounds. Layered intercalation compounds containing Na, for example, are susceptible to a large number of stacking sequence phase transitions that are generally absent when the same chemistry is intercalated with Li or Mg. The differences in phase stability among Li, Na and Mg intercalation compounds also results in distinct ionic transport mechanisms that have a unique dependence on the ion disorder favored by different host structures.

First-principles comparative study of Li, Na and Mg intercalation compounds

253rd National Meeting (2017)

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