We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X 3 BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes for all-solid state batteries. The workflow is based on the calculation of thermodynamic and kinetic properties, including phase and electrochemical stability, semiconducting behavior, and ionic diffusivity. To accelerate calculation of the kinetic properties, we use a surrogate model to predict the transition state structure during ionic diffusion. This reduces the calculation cost by more than one order of magnitude while keeping the mean error within 73 meV of the more accurate nudged elastic band method. This method identifies 14 materials that agree with the experimentally reported results as some of the best solid state electrolytes. Moreover, this approach is general and chemistry neutral, so can be applied to other battery chemistries and crystal prototypes.
We developed and implemented an autonomous multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X3AB (X = Li, Na, Mg), searching for stable high performance solid state electrolytes (SSEs) for all-solid state batteries. The workflow is based on the calculation of thermodynamic and kinetic properties, which include phase and electrochemical stability, semiconducting behavior, and ionic diffusivity. To accelerate the calculation of the kinetic properties, we implement a surrogate model able to predict the transition state structures during ionic diffusion, thus reducing the expensive calculation cost by more than one order of magnitude, keeping the error within 73 meV compared to the more accurate methods. 14 antiperovskites have been identified as possible SSE candidates. Moreover, this approach is general and chemistry neutral, so can be applied to other battery chemistries and crystal prototypes.
Conductivity plays a crucial role in devices for the green transition: solid-state electrolytes in all-solid-state batteries need to be ionically conductive but electronically insulating, electrodes for protonic ceramic fuel cell need to be simultaneously ionic (O2- and H+) and electron conducting. We benchmark different Density Functional Theory (DFT) methods on the accuracy of descriptors to estimate electronic and ionic conductivity as well as thermodynamic and electrochemical stability. Calculation of these using density functional theory requires relaxations, high k-point calculations and nudged elastic band calculations, which can all benefit from cheap functionals. The result of this work is to be used in a high-throughput screening for perovskite materials for protonic ceramic fuel cell cathodes.
Invited for this month's cover picture is the group of Prof. Ivano E. Castelli. The cover picture shows a battery unfolding in its main components and the charge density, which is used to accelerate the estimation of the ionic mobility of the solid‐state electrolyte. Read the full text of the Research Article at 10.1002/batt.202300041.
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