Open Access
Issue
MATEC Web Conf.
Volume 417, 2025
2025 RAPDASA-RobMech-PRASA-AMI Conference: Bridging the Gap between Industry & Academia - The 26th Annual International RAPDASA Conference, joined by RobMech, PRASA and AMI, co-hosted by CSIR and Tshwane University of Technology, Pretoria
Article Number 06009
Number of page(s) 10
Section Computational & Data-driven Modelling
DOI https://doi.org/10.1051/matecconf/202541706009
Published online 25 November 2025
  1. L. Fan, S. Wei, S. Li, Q. Li, Y. Lu, Recent progress of the solid‐state electrolytes for high‐ energy metal‐based batteries. Adv. Energy Mate. 8, 1702657 (2018) [Google Scholar]
  2. D. Pfalzgraf, D. Mutter, D.F. Urban, Atomistic analysis of Li migration in Li1+ xAlxTi2−x(PO4)3 (LATP) solid electrolytes. Solid State Ion. 359, 115521 (2021) [Google Scholar]
  3. Y. Wang, A. Huq, W. Lai, Insight into lithium distribution in lithium-stuffed garnet oxides through neutron diffraction and atomistic simulation: Li7-xLa3Zr2-xTaxO12 (x = 0 – 2) series. Solid state ion. 255, 39 (2014) [Google Scholar]
  4. K.J. Kim, M. Balaish, M. Wadaguchi, L. Kong, J.L. Rupp, Solid‐state Li–metal batteries: challenges and horizons of oxide and sulfide solid electrolytes and their interfaces. Adv. Energy Mater. 11, 2002689 (2021) [Google Scholar]
  5. K. Takada, M. Tominaga, I. Yamada, T. Ichikawa, A. Kato, M. Kondo, S. Kondo, M. Watanabe, Lithium-ion conduction in LiTi2(PO4)3. Solid State Ionics, 139, 241 (2001) [Google Scholar]
  6. X Zhang, D Butenko, L Gao, X Ye, B Hong, S Han, W Xia, S Wang, Y Sun, Y Zhao, J Zhu, Synergistic ion diffusion in lithium titanium phosphate conductors: a tale from solo to ensemble. Chem. Mater. 35, 4541 (2023) [Google Scholar]
  7. A. Aatiq, M. Ménétrier, L. Croguennec, E. Suard, C. Delmas, On the structure of Li3Ti2(PO4)3. J. Mater. Chem. A. 12, 2971 (2002) [Google Scholar]
  8. A. Mertens, S. Yu, N. Schön, D.C. Gunduz, H. Tempel, R. Schierholz, F. Hausen, H. Kungl, J. Granwehr, R.A. Eichel, Superionic bulk conductivity in Li1.3Al0.3Ti1.7(PO4)3 solid electrolyte. Solid State Ionics. 309, 180 (2017) [Google Scholar]
  9. W. Zhao, J. Yi, P. He, H. Zhou, Solid-state electrolytes for lithium-ion batteries: fundamentals, challenges and perspectives. EER. 2, 574 (2019) [Google Scholar]
  10. W. Smith, T.R. Forester, DL_POLY_2. 0: A general-purpose parallel molecular dynamics simulation package. J. Mol. Graph. 14, 136 (1996) [CrossRef] [Google Scholar]
  11. L. Maake, B. Shibiri, P. Ngoepe, R. Ledwaba, Analysing phase change of LiTi2(PO4)3 solid electrolyte material due to temperature variation. In MATEC Web of Conferences. 406, 06006 (2024) [Google Scholar]
  12. H. Zheng, E. Sivonxay, M. Gallant, Z. Luo, M. McDermott, P. Huck, K.A. Persson, “The Materials Project,” MPContribs Explorer, [online]. Available: https://next-gen.materialsproject.org/contribs/contributions/65a5979f4cd71229efef6895. [Google Scholar]
  13. C.R.A. Catlow, M. Dixon, W.C. Mackrod, Interionic potentials in ionic solids. Comp. Sim. Sol. 130 (2005) [Google Scholar]
  14. J. Gale, GULP: A computer program for the symmetry-adapted simulation of solids. J. Chem. Soc. Faraday Tran. 93, 629 (1997) [Google Scholar]
  15. G.W. Watson, E.T. Kelsey, N.H. de Leeuw, D.J. Harris, Atomistic simulation of dislocations, surfaces and interfaces in MgO. J. Chem. SOC. 92, 433 (1996) [Google Scholar]
  16. V. Ponce, D.E. Galvez-Aranda, J.M. Seminario, Analysis of an all-solid-state nanobattery using molecular dynamics simulations under an external electric field. PCCP. 23, 597 (2021) [Google Scholar]
  17. M.W. Terban, S.J. Billinge, Structural analysis of molecular materials using the pair distribution function. Chem. Rev. 122, 1208 (2021) [Google Scholar]
  18. D. Hlungwani, R.S. Ledwaba, P. Ngoepe, Simulated synthesis and atomic-level structural characterization of LiNi2O4. In MATEC Web of Conferences. 388, 07010 (2023) [Google Scholar]
  19. H. Yang, N. Wu, Ionic conductivity and ion transport mechanisms of solid‐state lithium‐ ion battery electrolytes: A review. Energy sci. Eng. 10, 1643, (2022). [Google Scholar]
  20. M.S. Islam, C.A. Fisher, Lithium and sodium battery cathode materials: computational insights into voltage, diffusion, and nanostructural properties. Chem. Soc. Rev. 43, 185 (2014) [Google Scholar]
  21. J.A. Dawson, M.S. Islam, 2022. A nanoscale design approach for enhancing the Li-ion conductivity of the Li10GeP2S12 solid electrolyte. ACS Mater. Lett. 4, 424 (2022) [Google Scholar]

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