Combined study of phase transitions in the P2-type Na_(X)Ni_(1/3)Mn_(2/3)O_(2) cathode material:experimental,ab-initio and multiphase-field results  

作　　者：Simon Daubner Manuel Dillenz Lukas Fridolin Pfeiffer Cornelius Gauckler Maxim Rosin Nora Burgard Jan Martin Peter Axmann Mohsen Sotoudeh Axel Groß Daniel Schneider Britta Nestler 

机构地区：[1]Institute of Nanotechnology(INT),Karlsruhe Institute of Technology,Hermann-von-Helmholtz-Platz 1,76344 Eggenstein-Leopoldshafen,Germany [2]Institute for Applied Materials(IAM-MMS),Karlsruhe Institute of Technology,Strasse am Forum 7,76131 Karlsruhe,Germany [3]Institute of Theoretical Chemistry,Ulm University,Oberberghof 7,89081 Ulm,Germany [4]Accumulators Materials Research(ECM),ZSW Center for Solar Energy and Hydrogen Research Baden-Württemberg,Lise-Meitner-Straße 24,89081 Ulm,Germany

出　　处：《npj Computational Materials》2024年第1期2453-2466,共14页计算材料学(英文)

基　　金：funded by the German Research Foundation(DFG)under Project ID 390874152(POLiS Cluster of Excellence);the German Federal Ministry of Education and Research(BMBF)in the project TRANSITION(03XP0186C);Furthermore,contributions funded by the MTET programme of the Helmholtz association(no.38.02.01)are gratefully acknowledged;The authors acknowledge computer time provided by the state of Baden-Württemberg through bwHPC and the German Research Foundation(DFG)through grant no.INST 40/575-1 FUGG(JUSTUS 2 cluster).

摘　　要：The research of new electrode materials such as sodium intercalation compounds is key to meet the challenges of future demands of sustainable energy storage.For these batteries,the intercalation behavior on the micro-scale is governed by a complex interplay of chemical,electrical and mechanical forces strongly influencing the overall cell performance.The multiphase-field method is a suitable tool to study these multi-physics and bridge the scale from ab-initio methods to the cell level.

关 键 词：MULTIPHASE TRANSITIONS field 

分 类 号：O61[理学—无机化学]