Phase-Field Based Multiscale Modeling of Heterogeneous Solid Electrolytes: Applications to Nanoporous Li3PS4

摘要: Modeling the effective ion conductivities of heterogeneous solid electrolytes typically involves use a computer-generated microstructure consisting randomly or uniformly oriented fillers in matrix. However, structural features filler/matrix interface, which critically determine interface conductivity and morphology, have not been considered during generation. Using nanoporous β-Li3PS4 electrolyte as an example, we develop phase-field model that enables generating microstructures different porosities connectivity patterns based on depth energy surface (pore/electrolyte interface), both are predicted through density functional theory (DFT) calculations. Room-temperature generated then calculated numerically, using DFT-estimated Li-ion (3.14 × 10–3 S/cm) experimentally measured bulk (8.93 10–...