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Software for Evaluating Long-Range Electrostatic Interactions Based on the Ewald Summation and Its Application to Electrochemical Energy Storage Materials

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journal contribution
posted on 2022-07-28, 17:08 authored by Wei Shi, Bing He, Bowei Pu, Yuan Ren, Maxim Avdeev, Siqi Shi
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. Ordered phases can be identified based on the lattice gas model and electrostatic energy screening. However, the evaluation of long-range electrostatic energy is not straightforward because of the conditional convergence. The Ewald method decomposes the electrostatic energy into a real space part and a reciprocal space part, achieving a fast convergence in each. Due to its high computational efficiency, Ewald-based techniques are widely used in analyzing characteristics of electrochemical energy storage materials. In this work, we present software not only integrating Ewald techniques for two-dimensional and three-dimensional periodic systems but also combining the Ewald method with the lattice matching algorithm and bond valence. It is aimed to become a useful tool for screening stable structures and interfaces and identifying the ionic transport channels of cation conductors.

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