Electrochemical-mechanical modeling of solid polymer electrolytes: Impact of mechanical stresses on Li-ion battery performance

被引:63
作者
Grazioli, Davide [1 ]
Verners, Osvalds [1 ]
Zadin, Vahur [2 ]
Brandell, Daniel [3 ]
Simone, Angelo [1 ,4 ]
机构
[1] Delft Univ Technol, Fac Civil Engn & Geosci, Stevinweg 1, NL-2628 CN Delft, Netherlands
[2] Univ Tartu, Inst Technol, IMS Lab, Nooruse 1, EE-50411 Tartu, Estonia
[3] Uppsala Univ, Dept Chem, Angstrom Lab, Box 538, S-75121 Uppsala, Sweden
[4] Univ Padua, Dept Ind Engn, Via Venezia 1, I-35131 Padua, Italy
基金
欧洲研究理事会;
关键词
Solid polymer electrolytes; Electrochemical-mechanical coupling; Partial molar volume; Mechanical properties; Battery performance; REACTIVE FORCE-FIELD; IN-SITU; TRANSPORT-PROPERTIES; ELASTIC PROPERTIES; MASS-TRANSPORT; 1ST PRINCIPLES; LITHIUM; CONDUCTIVITY; SIMULATION; 3D-MICROBATTERY;
D O I
10.1016/j.electacta.2018.07.234
中图分类号
O646 [电化学、电解、磁化学];
学科分类号
081704 ;
摘要
We analyze the effects of mechanical stresses arising in a solid polymer electrolyte (SPE) on the electrochemical performance of the electrolyte component of a lithium ion battery. The SPE is modeled with a coupled ionic conduction-deformation model that allows to investigate the effect of mechanical stresses induced by the redistribution of ions. The analytical solution is determined for a uniform planar cell operating under galvanostatic conditions with and without externally induced deformations. The roles of the polymer stiffness, internally-induced stresses, and thickness of the SPE layer are investigated. The results show that the predictions of the coupled model can strongly deviate from those obtained with an electrochemical model-up to +38% in terms of electrostatic potential difference across the electrolyte layer-depending on the combination of material properties and geometrical features. The predicted stress level in the SPE is considerable as it exceeds the threshold experimentally detected for irreversible deformation or fracture to occur in cells not subjected to external loading. We show that stresses induced by external solicitations can reduce the concentration gradient of ions across the electrolyte thickness and prevent salt depletion at the electrode-electrolyte interface. (C) 2018 The Authors. Published by Elsevier Ltd.
引用
收藏
页码:1122 / 1141
页数:20
相关论文
共 77 条
[41]   Electrochemical characterisation and modelling of the mass transport phenomena in LiPF6-EC-EMC electrolyte [J].
Nyman, Andreas ;
Behm, Marten ;
Lindbergh, Goran .
ELECTROCHIMICA ACTA, 2008, 53 (22) :6356-6365
[42]   Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics [J].
Ong, Mitchell T. ;
Verners, Osvalds ;
Draeger, Erik W. ;
van Duin, Adri C. T. ;
Lordi, Vincenzo ;
Pask, John E. .
JOURNAL OF PHYSICAL CHEMISTRY B, 2015, 119 (04) :1535-1545
[43]   On the Finite Element implementation of higher-order gradient plasticity, with focus on theories based on plastic distortion incompatibility [J].
Panteghini, Andrea ;
Bardella, Lorenzo .
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 2016, 310 :840-865
[44]   FAST PARALLEL ALGORITHMS FOR SHORT-RANGE MOLECULAR-DYNAMICS [J].
PLIMPTON, S .
JOURNAL OF COMPUTATIONAL PHYSICS, 1995, 117 (01) :1-19
[45]   Studies of dielectric and electrical properties of plasticized polymer nanocomposite electrolytes [J].
Pradhan, Dillip K. ;
Choudhary, R. N. P. ;
Samantaray, B. K. .
MATERIALS CHEMISTRY AND PHYSICS, 2009, 115 (2-3) :557-561
[46]  
Purkayastha RT, 2012, J APPL MECH, V79, P1
[47]   Lithium Concentration Dependent Elastic Properties of Battery Electrode Materials from First Principles Calculations [J].
Qi, Yue ;
Hector, Louis G., Jr. ;
James, Christine ;
Kim, Kwang Jin .
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2014, 161 (11) :F3010-F3018
[48]   Threefold Increase in the Young's Modulus of Graphite Negative Electrode during Lithium Intercalation [J].
Qi, Yue ;
Guo, Haibo ;
Hector, Louis G., Jr. ;
Timmons, Adam .
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2010, 157 (05) :A558-A566
[49]   Nanomechanical Quantification of Elastic, Plastic, and Fracture Properties of LiCoO2 [J].
Qu, Meng ;
Woodford, William H. ;
Maloney, John M. ;
Carter, W. Craig ;
Chiang, Yet-Ming ;
Van Vliet, Krystyn J. .
ADVANCED ENERGY MATERIALS, 2012, 2 (08) :940-944
[50]   CHARGE EQUILIBRATION FOR MOLECULAR-DYNAMICS SIMULATIONS [J].
RAPPE, AK ;
GODDARD, WA .
JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (08) :3358-3363