Molecular dynamics trajectories for ionic conductors in: Paradigms of frustration in superionic solid electrolytes

Brandon Wood, Joel Varley, Kyoung Kweon, Patrick Shea, Alex Hall, Andrew Grieder, Michael Ward, Vincent Aguirre, Dylan Ringling, Eduardo Ventura, Chimara Stancill & Nicole Adelstein
Superionic solid electrolytes have widespread use in energy devices, but the fundamental motivations for fast ion conduction are often elusive. Here, we draw upon atomistic simulations of a wide range of halide, oxide, sulfide, and closo-borate superionic conductors to illustrate some of the key features that enhance local cation mobility in these solids. We classify three types of frustration that create competition between different local atomic preferences, thereby flattening the diffusive energy landscape and enhancing...
1 citation reported since publication in 2020.
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