Mapping Ion Hopping in Li Super-Ionic Conductors onto Models of Frustrated Magnetism

Lithium super-ionic conductors are a class of materials with high ionic conductivity and are potential candidates to be used in next-generation all solid-state Li-ion batteries. Recent studies suggested that there may be a relation between the unusually high ionic conductivity in these materials and their frustrated energy landscape. In this paper, we explore the connection between ion transport and frustration using two models inspired by the field of frustrated magnetism, a lattice Coulomb gas model and a soft density model. We use Monte Carlo methods to generate ground state data as well as dynamics data, then employ unsupervised machine learning routines, such as PCA and Diffusion Map, to gain insight into the structure of the state space. Our results show that transport is frustrated due to lattice geometry.