![]() ![]() Due to its high computational efficiency, Ewald-based techniques are widely used in analyzing characteristics of electrochemical energy storage materials. The Ewald method decomposes the electrostatic energy into a real space part and a reciprocal space part, achieving a fast convergence in each. However, the evaluation of long-range electrostatic energy is not straightforward because of the conditional convergence. Ordered phases can be identified based on the lattice gas model and electrostatic energy screening. Electrochemical characteristics such as open-circuit voltage and ionic conductivity of electrochemical energy storage materials are easily affected, typically negatively, by mobile ion/vacancy ordering.
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