2026-06-29T19:32:38Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:102 2019-02-12T00:00:00Z openaire_data community-mcarchive

Kahle, Leonid Kahle, Leonid Musaelian, Albert Marzari, Nicola Kozinsky, Boris 2019-02-12 Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for relevant but rare events, such as a jump of the diffusing mobile ion, is still rather cumbersome, requiring prior knowledge of the diffusive process in order to get meaningful results. In this work we present a novel approach to detect the relevant events in a diffusive system without assuming prior information regarding the underlying process. We start from a projection of the atomic coordinates into a landmark basis to identify the dominant features in a mobile ion's environment. Subsequent clustering in landmark space enables a discretization of any trajectory into a sequence of distinct states. As a final step, the use of the Smooth Overlap of Atomic Positions descriptor allows distinguishing between different environments in a straightforward way. We apply this algorithm to ten Li-ionic systems and conduct in-depth analyses of cubic Li7La3Zr2O12, tetragonal Li10GeP2S12, and the β-eucryptite LiAlSiO4. We compare our results to existing methods, underscoring strong points, weaknesses, and insights into the diffusive behavior of the ionic conduction in the materials investigated. text/plain application/gzip text/markdown https://doi.org/10.24435/materialscloud:2019.0008/v1 oai:materialscloud.org:102 mcid:2019.0008/v1 eng Materials Cloud https://doi.org/10.1103/PhysRevMaterials.3.055404 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:w7-pv info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode molecular dynamics site analysis tracer diffusion BIG-MAP Unsupervised landmark analysis for jump detection in molecular dynamics simulations info:eu-repo/semantics/other