{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T20:50:38Z","timestamp":1782852638973,"version":"3.54.5"},"reference-count":61,"publisher":"Royal Society of Chemistry (RSC)","issue":"8","license":[{"start":{"date-parts":[[2027,1,26]],"date-time":"2027-01-26T00:00:00Z","timestamp":1800921600000},"content-version":"am","delay-in-days":390,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22263006"],"award-info":[{"award-number":["22263006"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22463005"],"award-info":[{"award-number":["22463005"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>We develop MLFFs to probe lithiation-driven structural evolution and Li transport in four Li\u2013Ga phases, revealing a shift from Ga-dominated shells to Li-rich networks and a transition from liquid-like diffusion to localized\/hopping dynamics.<\/jats:p>","DOI":"10.1039\/d5cp04250j","type":"journal-article","created":{"date-parts":[[2026,1,26]],"date-time":"2026-01-26T14:40:47Z","timestamp":1769438447000},"page":"5327-5336","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Machine learning molecular dynamics simulations of coordination and diffusion behaviors in lithiated gallium electrodes"],"prefix":"10.1039","volume":"28","author":[{"given":"Qiuyi","family":"Fu","sequence":"first","affiliation":[{"name":"School of Chemical Engineering, College of Chemistry and Materials, Jiangxi Normal University, Nanchang, 330022, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hao","family":"Yuan","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering, College of Chemistry and Materials, Jiangxi Normal University, Nanchang, 330022, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haitang","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering, College of Chemistry and Materials, Jiangxi Normal University, Nanchang, 330022, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenbin","family":"Liu","sequence":"additional","affiliation":[{"name":"Jiangxi Provincial Science and Technology Affairs Center, Nanchang, 330046, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guobing","family":"Zhou","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering, College of Chemistry and Materials, Jiangxi Normal University, Nanchang, 330022, China"},{"name":"Key Lab of Fluorine and Silicon for Energy Materials and Chemistry of Ministry of Education, Jiangxi Normal University, Nanchang, 330022, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5205-3281","authenticated-orcid":false,"given":"Zhen","family":"Yang","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering, College of Chemistry and Materials, Jiangxi Normal University, Nanchang, 330022, China"},{"name":"Key Lab of Fluorine and Silicon for Energy Materials and Chemistry of Ministry of Education, Jiangxi Normal University, Nanchang, 330022, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D5CP04250J\/cit1\/1","doi-asserted-by":"crossref","first-page":"2206309","DOI":"10.1002\/smll.202206309","volume":"19","author":"Xu","year":"2023","journal-title":"Small"},{"key":"D5CP04250J\/cit2\/1","doi-asserted-by":"crossref","first-page":"2002180","DOI":"10.1002\/adma.202002180","volume":"32","author":"Keum","year":"2020","journal-title":"Adv. Mater."},{"key":"D5CP04250J\/cit3\/1","doi-asserted-by":"crossref","first-page":"2405","DOI":"10.1038\/s41467-020-16268-8","volume":"11","author":"Wang","year":"2020","journal-title":"Nat. Commun."},{"key":"D5CP04250J\/cit4\/1","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1038\/s41563-018-0084-7","volume":"17","author":"Markvicka","year":"2018","journal-title":"Nat. Mater."},{"key":"D5CP04250J\/cit5\/1","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1038\/s41928-018-0024-1","volume":"1","author":"Rich","year":"2018","journal-title":"Nat. Electron."},{"key":"D5CP04250J\/cit6\/1","doi-asserted-by":"crossref","first-page":"467","DOI":"10.1038\/nature14543","volume":"521","author":"Rus","year":"2015","journal-title":"Nature"},{"key":"D5CP04250J\/cit7\/1","doi-asserted-by":"crossref","first-page":"2105084","DOI":"10.1002\/advs.202105084","volume":"9","author":"Zhang","year":"2022","journal-title":"Adv. Sci."},{"key":"D5CP04250J\/cit8\/1","doi-asserted-by":"crossref","first-page":"318","DOI":"10.1021\/acs.chemrev.3c00302","volume":"124","author":"Katiyar","year":"2024","journal-title":"Chem. Rev."},{"key":"D5CP04250J\/cit9\/1","doi-asserted-by":"crossref","first-page":"1902767","DOI":"10.1002\/adma.201902767","volume":"32","author":"Xie","year":"2020","journal-title":"Adv. Mater."},{"key":"D5CP04250J\/cit10\/1","doi-asserted-by":"crossref","first-page":"2408456","DOI":"10.1002\/adma.202408456","volume":"37","author":"Li","year":"2025","journal-title":"Adv. Mater."},{"key":"D5CP04250J\/cit11\/1","doi-asserted-by":"crossref","first-page":"eadr9010","DOI":"10.1126\/sciadv.adr9010","volume":"11","author":"Mohammadi","year":"2025","journal-title":"Sci. Adv."},{"key":"D5CP04250J\/cit12\/1","doi-asserted-by":"crossref","first-page":"1902254","DOI":"10.1002\/adma.201902254","volume":"32","author":"Xue","year":"2020","journal-title":"Adv. Mater."},{"key":"D5CP04250J\/cit13\/1","doi-asserted-by":"crossref","first-page":"1703652","DOI":"10.1002\/aenm.201703652","volume":"8","author":"Liu","year":"2018","journal-title":"Adv. Energy Mater."},{"key":"D5CP04250J\/cit14\/1","doi-asserted-by":"crossref","first-page":"16594","DOI":"10.1002\/anie.202005472","volume":"59","author":"Cui","year":"2020","journal-title":"Angew. Chem., Int. Ed."},{"key":"D5CP04250J\/cit15\/1","doi-asserted-by":"crossref","first-page":"2206625","DOI":"10.1002\/adma.202206625","volume":"35","author":"Kim","year":"2023","journal-title":"Adv. Mater."},{"key":"D5CP04250J\/cit16\/1","doi-asserted-by":"crossref","first-page":"2408466","DOI":"10.1002\/adma.202408466","volume":"36","author":"Handschuh-Wang","year":"2024","journal-title":"Adv. Mater."},{"key":"D5CP04250J\/cit17\/1","doi-asserted-by":"crossref","first-page":"1446","DOI":"10.1016\/j.matt.2020.03.016","volume":"2","author":"Chen","year":"2020","journal-title":"Matter"},{"key":"D5CP04250J\/cit18\/1","doi-asserted-by":"crossref","first-page":"2246","DOI":"10.3390\/nano11092246","volume":"11","author":"Li","year":"2021","journal-title":"Nanomaterials"},{"key":"D5CP04250J\/cit19\/1","doi-asserted-by":"crossref","first-page":"144062","DOI":"10.1016\/j.cej.2023.144062","volume":"470","author":"Shitaw","year":"2023","journal-title":"Chem. Eng. J."},{"key":"D5CP04250J\/cit20\/1","doi-asserted-by":"crossref","first-page":"2309706","DOI":"10.1002\/adfm.202309706","volume":"34","author":"Ponnuru","year":"2024","journal-title":"Adv. Funct. Mater."},{"key":"D5CP04250J\/cit21\/1","doi-asserted-by":"crossref","first-page":"2405066","DOI":"10.1002\/aenm.202405066","volume":"15","author":"He","year":"2025","journal-title":"Adv. Energy Mater."},{"key":"D5CP04250J\/cit22\/1","first-page":"354","volume":"1","author":"Zhang","year":"2022","journal-title":"Interdiscip. Mater."},{"key":"D5CP04250J\/cit23\/1","doi-asserted-by":"crossref","first-page":"2605","DOI":"10.1039\/C9EE01707K","volume":"12","author":"Guo","year":"2019","journal-title":"Energy Environ. Sci."},{"key":"D5CP04250J\/cit24\/1","doi-asserted-by":"crossref","first-page":"18466","DOI":"10.1002\/anie.201911800","volume":"58","author":"He","year":"2019","journal-title":"Angew. Chem., Int. Ed."},{"key":"D5CP04250J\/cit25\/1","doi-asserted-by":"crossref","first-page":"20553","DOI":"10.1039\/D1TA05336A","volume":"9","author":"Lee","year":"2021","journal-title":"J. Mater. Chem. A"},{"key":"D5CP04250J\/cit26\/1","doi-asserted-by":"crossref","first-page":"1902798","DOI":"10.1002\/aenm.201902798","volume":"9","author":"Liu","year":"2019","journal-title":"Adv. Energy Mater."},{"key":"D5CP04250J\/cit27\/1","doi-asserted-by":"crossref","first-page":"8940","DOI":"10.1021\/acsaem.2c01434","volume":"5","author":"Hwang","year":"2022","journal-title":"ACS Appl. Energy Mater."},{"key":"D5CP04250J\/cit28\/1","doi-asserted-by":"crossref","first-page":"107067","DOI":"10.1016\/j.est.2023.107067","volume":"63","author":"Lee","year":"2023","journal-title":"J. Energy Storage"},{"key":"D5CP04250J\/cit29\/1","doi-asserted-by":"crossref","first-page":"2506911","DOI":"10.1002\/adma.202506911","volume":"37","author":"Chen","year":"2025","journal-title":"Adv. Mater."},{"key":"D5CP04250J\/cit30\/1","doi-asserted-by":"crossref","first-page":"2309732","DOI":"10.1002\/adma.202309732","volume":"36","author":"Huang","year":"2024","journal-title":"Adv. Mater."},{"key":"D5CP04250J\/cit31\/1","doi-asserted-by":"crossref","first-page":"2202892","DOI":"10.1002\/aenm.202202892","volume":"13","author":"Zhang","year":"2023","journal-title":"Adv. Energy Mater."},{"key":"D5CP04250J\/cit32\/1","doi-asserted-by":"crossref","first-page":"158141","DOI":"10.1016\/j.apsusc.2023.158141","volume":"638","author":"Zhang","year":"2023","journal-title":"Appl. Surf. Sci."},{"key":"D5CP04250J\/cit33\/1","doi-asserted-by":"crossref","first-page":"10970","DOI":"10.1021\/acs.chemrev.1c00904","volume":"122","author":"Yao","year":"2022","journal-title":"Chem. Rev."},{"key":"D5CP04250J\/cit34\/1","doi-asserted-by":"crossref","first-page":"579","DOI":"10.1038\/s41467-023-36329-y","volume":"14","author":"Musaelian","year":"2023","journal-title":"Nat. Commun."},{"key":"D5CP04250J\/cit35\/1","doi-asserted-by":"crossref","first-page":"10142","DOI":"10.1021\/acs.chemrev.0c01111","volume":"121","author":"Unke","year":"2021","journal-title":"Chem. Rev."},{"key":"D5CP04250J\/cit36\/1","doi-asserted-by":"crossref","first-page":"e1603015","DOI":"10.1126\/sciadv.1603015","volume":"3","author":"Chmiela","year":"2017","journal-title":"Sci. Adv."},{"key":"D5CP04250J\/cit37\/1","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","volume":"6","author":"Kresse","year":"1996","journal-title":"Comput. Mater. Sci."},{"key":"D5CP04250J\/cit38\/1","doi-asserted-by":"crossref","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP04250J\/cit39\/1","doi-asserted-by":"crossref","first-page":"136406","DOI":"10.1103\/PhysRevLett.100.136406","volume":"100","author":"Perdew","year":"2008","journal-title":"Phys. Rev. Lett."},{"key":"D5CP04250J\/cit40\/1","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","volume":"50","author":"Bl\u00f6chl","year":"1994","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP04250J\/cit41\/1","doi-asserted-by":"crossref","first-page":"2157","DOI":"10.1002\/jcc.21224","volume":"30","author":"Mart\u00ednez","year":"2009","journal-title":"J. Comput. Chem."},{"key":"D5CP04250J\/cit42\/1","doi-asserted-by":"crossref","first-page":"011002","DOI":"10.1063\/1.4812323","volume":"1","author":"Jain","year":"2013","journal-title":"APL Mater."},{"key":"D5CP04250J\/cit43\/1","doi-asserted-by":"crossref","first-page":"014105","DOI":"10.1103\/PhysRevB.100.014105","volume":"100","author":"Jinnouchi","year":"2019","journal-title":"Phys. Rev. B"},{"key":"D5CP04250J\/cit44\/1","doi-asserted-by":"crossref","first-page":"225701","DOI":"10.1103\/PhysRevLett.122.225701","volume":"122","author":"Jinnouchi","year":"2019","journal-title":"Phys. Rev. Lett."},{"key":"D5CP04250J\/cit45\/1","doi-asserted-by":"crossref","first-page":"184115","DOI":"10.1103\/PhysRevB.87.184115","volume":"87","author":"Bart\u00f3k","year":"2013","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP04250J\/cit46\/1","doi-asserted-by":"crossref","first-page":"136403","DOI":"10.1103\/PhysRevLett.104.136403","volume":"104","author":"Bart\u00f3k","year":"2010","journal-title":"Phys. Rev. Lett."},{"key":"D5CP04250J\/cit47\/1","doi-asserted-by":"crossref","first-page":"31755","DOI":"10.1021\/acs.langmuir.5c03138","volume":"41","author":"Wang","year":"2025","journal-title":"Langmuir"},{"key":"D5CP04250J\/cit48\/1","doi-asserted-by":"crossref","first-page":"064202","DOI":"10.1103\/PhysRevB.77.064202","volume":"77","author":"Gonz\u00e1lez","year":"2008","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP04250J\/cit49\/1","doi-asserted-by":"crossref","first-page":"044507","DOI":"10.1063\/1.3615936","volume":"135","author":"Yang","year":"2011","journal-title":"J. Chem. Phys."},{"key":"D5CP04250J\/cit50\/1","doi-asserted-by":"crossref","first-page":"103514","DOI":"10.1063\/1.4718437","volume":"111","author":"Zhao","year":"2012","journal-title":"J. Appl. Phys."},{"key":"D5CP04250J\/cit51\/1","doi-asserted-by":"crossref","first-page":"015012","DOI":"10.1088\/0965-0393\/18\/1\/015012","volume":"18","author":"Stukowski","year":"2010","journal-title":"Modell. Simul. Mater. Sci. Eng."},{"key":"D5CP04250J\/cit52\/1","doi-asserted-by":"crossref","first-page":"055007","DOI":"10.1088\/0965-0393\/24\/5\/055007","volume":"24","author":"Larsen","year":"2016","journal-title":"Modell. Simul. Mater. Sci. Eng."},{"key":"D5CP04250J\/cit53\/1","doi-asserted-by":"crossref","first-page":"2986","DOI":"10.1038\/s41467-023-38757-2","volume":"14","author":"Yang","year":"2023","journal-title":"Nat. Commun."},{"key":"D5CP04250J\/cit54\/1","doi-asserted-by":"crossref","first-page":"045602","DOI":"10.1103\/PhysRevMaterials.4.045602","volume":"4","author":"Li","year":"2020","journal-title":"Phys. Rev. Mater."},{"key":"D5CP04250J\/cit55\/1","doi-asserted-by":"crossref","first-page":"16278","DOI":"10.1021\/acs.jpcc.0c03333","volume":"124","author":"Xu","year":"2020","journal-title":"J. Phys. Chem. C"},{"key":"D5CP04250J\/cit56\/1","doi-asserted-by":"crossref","first-page":"768","DOI":"10.1103\/PhysRevLett.85.768","volume":"85","author":"Chandra","year":"2000","journal-title":"Phys. Rev. Lett."},{"key":"D5CP04250J\/cit57\/1","doi-asserted-by":"crossref","first-page":"928","DOI":"10.1103\/PhysRevLett.76.928","volume":"76","author":"Luzar","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"D5CP04250J\/cit58\/1","doi-asserted-by":"crossref","first-page":"15825","DOI":"10.1021\/ja906337p","volume":"131","author":"Zhao","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"D5CP04250J\/cit59\/1","doi-asserted-by":"crossref","first-page":"1718","DOI":"10.1002\/polb.24440","volume":"55","author":"Keith","year":"2017","journal-title":"J. Polym. Sci., Part B: Polym. Phys."},{"key":"D5CP04250J\/cit60\/1","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1021\/acsmacrolett.0c00139","volume":"9","author":"Bollinger","year":"2020","journal-title":"ACS Macro Lett."},{"key":"D5CP04250J\/cit61\/1","doi-asserted-by":"crossref","first-page":"032604","DOI":"10.1103\/PhysRevE.102.032604","volume":"102","author":"Shinohara","year":"2020","journal-title":"Phys. Rev. E"}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2026\/CP\/D5CP04250J","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T19:49:49Z","timestamp":1782848989000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/28\/8\/5327-5336\/887718"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":61,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2026,2,25]]}},"URL":"https:\/\/doi.org\/10.1039\/d5cp04250j","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}