@article{fc4305e323d748609780d1f7d63b2c63,
title = "A data-mining approach to understanding the impact of multi-doping on the ionic transport mechanism of solid electrolytes materials: the case of dual-doped Ga0.15/Scy Li7La3Zr2O12",
abstract = "This study presents novel computational methods applied to the technologically significant solid electrolyte materials, Li6.55+yGa0.15La3Zr2−yScyO12 (Ga0.15/Scy-LLZO), in order to investigate the effect of the distribution of Ga3+ on Li-ion dynamics. Utilizing a specifically designed first-principles-based force field, molecular dynamics, and advanced hybrid Monte Carlo simulations, we systematically examine the material's transport properties for a range of Ga3+ and Sc3+ cationic concentrations. Additionally, we introduce innovative post-processing methods employing data mining clustering techniques, shedding light on Li+ ion behavior and conductivity mechanisms. Contrary to prior assumptions, the presence of Ga3+ in octahedral sites, not tetrahedral junctions, optimally enhances Li-ion conductivity, unlocking Li-ion diffusion pathways. The research illuminates how dopant distribution influences Li+ site occupancy and conductivity, offering key insights for advanced solid electrolyte design.",
author = "Cort{\'e}s, {Henry A.} and Bonilla, {Mauricio R.} and Herbert Fr{\"u}chtl and {van Mourik}, Tanja and Javier Carrasco and Elena Akhmatskaya",
note = "Authors acknowledge financial support by the Ministerio de Econom{\'i}a y Competitividad (MICINN) of the Spanish Government through BCAM Severo Ochoa accreditation CEX2021-001142-S, PID2019-104927GB-C22, PID2022-136585NB-C22 grants and “PLAN COMPLEMENTARIO MATERIALES AVANZADOS 2022-2025”, PROYECTO No. 1101288 [ELKARTEK ICME]. This work was supported by the BERC 2022-2025 Program, by ELKARTEK Programme, grants KK-2022/00006, KK-2023/00017 and by IKUR Programme funded by the Basque Government. This work has been possible thanks to the computing infrastructure of the i2BASQUE academic network, DIPC Computer Center, RES BSC (QHS-2022-3-0027), and the technical and human support provided by IZO-SGI SGIker of UPV/EHU. The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme; in particular, H. A. C. gratefully acknowledges the support of the School of Chemistry, University of St. Andrews, and the computer resources (ARCHER2) and technical support provided by EPCC.",
year = "2024",
month = jan,
day = "19",
doi = "10.1039/d3ta07036k",
language = "English",
volume = "Advance Article",
journal = "Journal of Materials Chemistry A",
issn = "2050-7488",
publisher = "ROYAL SOC CHEMISTRY",
}