Phase-field modeling and computational design of structurally stable NMC materials
Lithium Nickel Manganese Cobalt Oxides (NMC) are one of the most used cathode materials in lithium-ion batteries, and they will become more relevant in the following years due to their potential in electric vehicles. Unfortunately, this material experiences microcracking during the battery operation...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-12-01
|
| Series: | Materials & Design |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S0264127524008396 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1846113794730754048 |
|---|---|
| author | Eduardo Roque Javier Segurado Francisco Montero-Chacón |
| author_facet | Eduardo Roque Javier Segurado Francisco Montero-Chacón |
| author_sort | Eduardo Roque |
| collection | DOAJ |
| description | Lithium Nickel Manganese Cobalt Oxides (NMC) are one of the most used cathode materials in lithium-ion batteries, and they will become more relevant in the following years due to their potential in electric vehicles. Unfortunately, this material experiences microcracking during the battery operation due to the volume variations, which is detrimental to the battery performance and limits the lifetime of the electrodes. Thus, understanding mechanical degradation is fundamental for the development of advanced batteries with improved capacity and limited degradation. In this work, we propose a chemo-mechanical model, including a stochastic phase-field fracture approach, to design structurally stable NMC electrodes. We include the degradation in the mechanical and chemical contributions. The heterogeneous NMC microstructure is considered by representing the material's tensile strength with a Weibull distribution function, which allows to represent complex and non-deterministic crack patterns.We use our model to provide a comprehensive analysis of mechanical degradation in NMC111 electrodes, including the effect of particle size, C-rate, and depth of charge and discharge. Then, we analyze the influence of the electrode composition (namely, Ni content) on the structural integrity. We use this information to provide design guides for functionally-graded electrodes with high capacity and limited degradation. |
| format | Article |
| id | doaj-art-76c37a06f6404a3ca008b622bbdc6feb |
| institution | Kabale University |
| issn | 0264-1275 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials & Design |
| spelling | doaj-art-76c37a06f6404a3ca008b622bbdc6feb2024-12-21T04:27:32ZengElsevierMaterials & Design0264-12752024-12-01248113464Phase-field modeling and computational design of structurally stable NMC materialsEduardo Roque0Javier Segurado1Francisco Montero-Chacón2Materials and Sustainability Group, Department of Engineering, Universidad Loyola Andalucía, Avenida de las Universidades, 2, Dos Hermanas, 41704, Sevilla, SpainDepartment of Materials Science, Polytechnic University of Madrid, Calle Profesor Aranguren 3, Madrid, 28040, Madrid, Spain; IMDEA Materials Institute, Calle Eric Kandel, 2, Getafe, 28906, Madrid, SpainMaterials and Sustainability Group, Department of Engineering, Universidad Loyola Andalucía, Avenida de las Universidades, 2, Dos Hermanas, 41704, Sevilla, Spain; Corresponding author.Lithium Nickel Manganese Cobalt Oxides (NMC) are one of the most used cathode materials in lithium-ion batteries, and they will become more relevant in the following years due to their potential in electric vehicles. Unfortunately, this material experiences microcracking during the battery operation due to the volume variations, which is detrimental to the battery performance and limits the lifetime of the electrodes. Thus, understanding mechanical degradation is fundamental for the development of advanced batteries with improved capacity and limited degradation. In this work, we propose a chemo-mechanical model, including a stochastic phase-field fracture approach, to design structurally stable NMC electrodes. We include the degradation in the mechanical and chemical contributions. The heterogeneous NMC microstructure is considered by representing the material's tensile strength with a Weibull distribution function, which allows to represent complex and non-deterministic crack patterns.We use our model to provide a comprehensive analysis of mechanical degradation in NMC111 electrodes, including the effect of particle size, C-rate, and depth of charge and discharge. Then, we analyze the influence of the electrode composition (namely, Ni content) on the structural integrity. We use this information to provide design guides for functionally-graded electrodes with high capacity and limited degradation.http://www.sciencedirect.com/science/article/pii/S0264127524008396NMCLi-ionBatteriesPhase-fieldFractureFunctionally-graded materials |
| spellingShingle | Eduardo Roque Javier Segurado Francisco Montero-Chacón Phase-field modeling and computational design of structurally stable NMC materials Materials & Design NMC Li-ion Batteries Phase-field Fracture Functionally-graded materials |
| title | Phase-field modeling and computational design of structurally stable NMC materials |
| title_full | Phase-field modeling and computational design of structurally stable NMC materials |
| title_fullStr | Phase-field modeling and computational design of structurally stable NMC materials |
| title_full_unstemmed | Phase-field modeling and computational design of structurally stable NMC materials |
| title_short | Phase-field modeling and computational design of structurally stable NMC materials |
| title_sort | phase field modeling and computational design of structurally stable nmc materials |
| topic | NMC Li-ion Batteries Phase-field Fracture Functionally-graded materials |
| url | http://www.sciencedirect.com/science/article/pii/S0264127524008396 |
| work_keys_str_mv | AT eduardoroque phasefieldmodelingandcomputationaldesignofstructurallystablenmcmaterials AT javiersegurado phasefieldmodelingandcomputationaldesignofstructurallystablenmcmaterials AT franciscomonterochacon phasefieldmodelingandcomputationaldesignofstructurallystablenmcmaterials |