{"doi":"10.1149/ma2017-02/4/428","title":"Molecular Dynamics Simulations on Li-Ion Conduction in Nasicon-Type Solid Electrolytes","abstract":"<jats:p> \tAs a promising solid electrolyte material for all-solid-state Li-ion batteries (LIBs), Na super ionic conductor (NASICON)-type material is considered to be comparable to perovskite-type or garnet-type ionic conductors. Since the discovery of the fast Na-ion conducting NASICON-type material of Na<jats:sub>1+x</jats:sub>Zr<jats:sub>2</jats:sub>Si<jats:sub>x</jats:sub>P<jats:sub>3-x</jats:sub>O<jats:sub>12</jats:sub> in 1976 [1], many kinds of Li-ion conducting NASICON-type solid electrolytes have been investigated. One of the most popular among them is Li<jats:sub>1+x</jats:sub>Al<jats:sub>x</jats:sub>Ti<jats:sub>2-x</jats:sub>(PO<jats:sub>4</jats:sub>)<jats:sub>3</jats:sub> (LATP), which can be generated by partially substituting Ti<jats:sup>4+</jats:sup> with Al<jats:sup>3+</jats:sup> in LiTi<jats:sub>2</jats:sub>(PO<jats:sub>4</jats:sub>)<jats:sub>3</jats:sub> (LTP). Especially, LATP with x = 0.3 exhibits enhanced bulk Li-ion conductivity in the order of 10<jats:sup>-3</jats:sup> S/cm at room temperature [2,3]. However, it is also well known that LTP-based materials react with Li metal at around 2.5 V vs. Li<jats:sup>+</jats:sup>/Li due to the Ti<jats:sup>4+</jats:sup>/Ti<jats:sup>3+</jats:sup> redox reaction [4,5]. Recently, another NASICON-type solid electrolyte LiZr<jats:sub>2</jats:sub>(PO<jats:sub>4</jats:sub>)<jats:sub>3</jats:sub> (LZP) has been well studied, then it is known to be stable in contact with Li metal due to no redox reaction up to 5.5 V [6]. Therefore, NASICON-type materials would be alternative solid electrolytes for all-solid-state LIBs. </jats:p>\n               <jats:p> In this study, we estimate Li-ion conductivity and activation energy in NASICON-type solid electrolytes using molecular dynamics simulations. The Li-ion trajectory is also analyzed and discussed. The results and discussions will be shown in more detail in our presentation. </jats:p>\n               <jats:p>\n                  <jats:bold>Acknowledgements</jats:bold>\n               </jats:p>\n               <jats:p> This work was supported by the “Materials research by Information Integration” Initiative (MI<jats:sup>2</jats:sup>I) project of the Support Program for Starting Up Innovation Hub from Japan Science and Technology Agency (JST). </jats:p>\n               <jats:p>\n                  <jats:bold>References</jats:bold>\n               </jats:p>\n               <jats:p>[1] J. B. Goodenough, H. Y.-P. Hong, and J. A. Kafalas, Mat. Res. Bull. <jats:bold>11</jats:bold>, 203-220 (1976). </jats:p>\n               <jats:p>[2] H. Aono, E. Sugimoto, Y. Sadaoka, N. Imanaka, and G. Adachi, J. Electrochem. Soc. <jats:bold>136</jats:bold>, 590-591 (1989). </jats:p>\n               <jats:p>[3] H. Aono, E. Sugimoto, Y. Sadaoka, N. Imanaka, and G. Adachi, J. Electrochem. Soc. <jats:bold>137</jats:bold>, 1023-1027 (1990). </jats:p>\n               <jats:p>[4] C. Delmas and A. Nadiri, Mater. Res. Bull. <jats:bold>23</jats:bold>, 65-72 (1988). </jats:p>\n               <jats:p>[5] S. Patoux and C. Masquelier, Chem. Mater. <jats:bold>14</jats:bold>, 5057-5068 (2002). </jats:p>\n               <jats:p>[6] Y. Li, W. Zhou, X. Chen, X. Lü, Z. Cui, S. Xin, L. Xue, Q. Jia, and J. B. Goodenough, Proc. Natl. Acad. Sci. <jats:bold>113</jats:bold>, 13313-13317 (2016).  </jats:p>","journal":"ECS Meeting Abstracts","year":2017,"id":30586,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":0,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":165875,"name":"Masanobu Nakayama","orcid":null,"position":1,"is_corresponding":false},{"id":165874,"name":"Yusuke Noda","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"base_score":0.0,"endowment":0.0,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"24523987","pmcid":null,"openalex_id":"https://openalex.org/W2735673155","authors":[],"funders":[],"total_grants":0,"fwci":0.0,"citation_percentile":0.07848896,"influential_citations":0,"citation_trend":[],"oa_status":"closed","license":"https://iopscience.iop.org/info/page/text-and-data-mining","oa_locations":[{"url":"https://iopscience.iop.org/article/10.1149/MA2017-02/4/428","host_type":"publisher"},{"url":"https://iopscience.iop.org/article/10.1149/MA2017-02/4/428/pdf","host_type":"publisher"},{"url":"https://doi.org/10.1149/ma2017-02/4/428","host_type":"journal"}],"fields_of_study":["Advanced Battery Materials and Technologies","Advancements in Battery Materials","Advanced Battery Technologies Research","Chemistry","Materials Science","Engineering"],"mesh_terms":[],"keywords":["Fast ion conductor","Electrolyte","Ionic conductivity","Conductivity","Materials science","Ion","Ionic bonding","Inorganic chemistry","Chemistry","Analytical Chemistry (journal)","Electrode","Physical chemistry"],"sdg_mappings":[],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-06-09T03:52:10.567166Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}