journal article·2025-06

Machine learning driven insights into lithiation mechanisms at the silicon-graphite interface within composite electrode

Bowen Zhang, Teng Ma, Niandong He, Changguo Wang, Huifeng Tan, Jiecai Han, Yuanpeng Liu

Acta Materialia· Volume 292
Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Advancements in Battery Materials · Advanced Battery Technologies Research · Advanced Battery Materials and Technologies

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (69)

Show source-provided references
1. Building better batteries10.1038/451652a ↗
2. Binder-free graphene/carbon nanotube/silicon hybrid grid as freestanding anode for high capacity lithium ion batteries10.1016/j.compositesa.2016.02.017 ↗
3. Bio-inspired sandwich-structured carbon/silicon/titanium-oxide nanofibers composite as an anode material for lithium-ion batteries10.1016/j.compositesa.2017.06.028 ↗
4. Lithium diffusion in graphitic carbon10.1021/jz100188d ↗
5. 25th anniversary article: understanding the lithiation of silicon and other alloying anodes for lithium-ion batteries10.1002/adma.201301795 ↗
6. Alloy negative electrodes for Li-ion batteries10.1021/cr500207g ↗
7. A review of advanced and practical lithium battery materials10.1039/c0jm04225k ↗
8. In situ atomic-scale imaging of electrochemical lithiation in silicon10.1038/nnano.2012.170 ↗
9. Progress and prospective of solid-state lithium batteries10.1016/j.actamat.2012.10.034 ↗
10. Anisotropic swelling and fracture of silicon nanowires during lithiation10.1021/nl201684d ↗
11. Nanostructured silicon for high capacity lithium battery anodes10.1039/C0EE00281J ↗
12. Size-dependent fracture of silicon nanoparticles during lithiation10.1021/nn204476h ↗
13. Electrochemical lithiation of tin and tin-based intermetallics and composites10.1016/S0013-4686(99)00191-7 ↗
14. Cohesive modeling of crack nucleation under diffusion induced stresses in a thin strip: implications on the critical size for flaw tolerant battery electrodes10.1016/j.ijsolstr.2010.02.001 ↗
15. 30 years of lithium-ion batteries10.1002/adma.201800561 ↗
16. Failure mechanisms of single-crystal silicon electrodes in lithium-ion batteries10.1038/ncomms11886 ↗
17. Challenges in accommodating volume change of Si anodes for Li-ion batteries10.1002/celc.201500254 ↗
18. Structural transformation and embrittlement during lithiation and delithiation cycles in an amorphous silicon electrode10.1016/j.actamat.2019.05.055 ↗
19. Wrinkling and ratcheting of a thin film on cyclically deforming plastic substrate: mechanical instability of the solid-electrolyte interphase in Li–ion batteries10.1016/j.jmps.2018.08.006 ↗
20. Silicon/graphite composites as an anode material for lithium ion batteries10.1016/j.jpowsour.2005.12.078 ↗
21. Silicon/graphite composite electrodes for high-capacity anodes: influence of binder chemistry on cycling stability10.1149/1.2888173 ↗
22. 3D silicon/graphite composite electrodes for high-energy lithium-ion batteries10.1016/j.electacta.2019.05.064 ↗
23. A composite electrode model for lithium-ion batteries with silicon/graphite negative electrodes10.1016/j.jpowsour.2022.231142 ↗
24. Spatial-dependent coupling of electrochemistry, mass transport, and stress in silicon-graphite composite electrodes for lithium-ion batteries
25. Diverting exploration of silicon anode into practical way: a review focused on silicon-graphite composite for lithium ion batteries10.1016/j.ensm.2020.11.028 ↗
26. First principles simulations of the electrochemical lithiation and delithiation of faceted crystalline silicon10.1021/ja301766z ↗
27. Anomalous shape changes of silicon nanopillars by electrochemical lithiation10.1021/nl201787r ↗
28. A chemo-mechanical model of lithiation in silicon10.1016/j.jmps.2014.06.004 ↗
29. Studying the kinetics of crystalline silicon nanoparticle lithiation with in situ transmission electron microscopy10.1002/adma.201202744 ↗
30. On the origin of anisotropic lithiation of silicon10.1016/j.jpowsour.2015.05.057 ↗
31. Atomistic study on the origins of the anisotropic lithiation behaviors of the silicon anode using the reactive force field based molecular dynamics simulations10.1016/j.actamat.2023.119610 ↗
32. Unraveling the atomic-scale mechanism of phase transformations and structural evolutions during (de) lithiation in Si anodes10.1002/adfm.202303936 ↗
33. Reactive force-field simulation and experimental validation of cyclic defects in silicon anodes for lithium-ion batteries
34. Molecular dynamics simulations of interfacial lithium–Silicon interdiffusion in lithium-ion-battery anodes10.1021/acs.jpcc.3c08196 ↗
35. The mixing mechanism during lithiation of Si negative electrode in Li-ion batteries: an ab initio molecular dynamics study10.1021/nl203302d ↗
36. Empirical potential optimization for the investigation of lithiation-delithiation cycles of amorphous Si nanowires
37. What drives the heterogeneous interdiffusion in the Li-Si interfacial region of Si anodes: the Li flux or the Si flux?10.1038/s41524-024-01327-1 ↗
38. The effect of chemical doping on the lithiation processes of the crystalline Si anode‒a first-principles study
39. Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations10.1103/PhysRevB.82.125416 ↗
40. Study of lithiation mechanisms of high performance carbon-coated Si anodes by in-situ microscopy10.1016/j.ensm.2016.01.003 ↗
41. In situ SEM study of lithium intercalation in individual V 2 O 5 nanowires10.1039/C4NR06767C ↗
42. Interfacial lithiation induced leapfrog phase transformation in carbon coated Se cathode observed by in-situ TEM10.1016/j.nanoen.2018.03.004 ↗
43. In situ X-ray diffraction studies of (de) lithiation mechanism in silicon nanowire anodes10.1021/nn301339g ↗
44. In situ TEM experiments of electrochemical lithiation and delithiation of individual nanostructures10.1002/aenm.201200024 ↗
45. In situ TEM of two-phase lithiation of amorphous silicon nanospheres10.1021/nl3044508 ↗
46. Modelling and simulation of electron-rich effect on Li diffusion in group IVA elements (Si, Ge and Sn) for Li ion batteries10.1039/C4TA01614A ↗
47. Lithiation behavior of graphene-silicon composite as high performance anode for lithium-ion battery: a first principles study10.1016/j.apsusc.2018.08.258 ↗
48. Insight into silicon-carbon multilayer films as anode materials for lithium-ion batteries: a combined experimental and first principles study10.1016/j.actamat.2019.08.009 ↗
49. Insights into the Li diffusion mechanism in Si/C composite anodes for lithium-ion batteries10.1021/acsami.1c03366 ↗
50. Hybrid machine learning-enabled potential energy model for atomistic simulation of lithium intercalation into graphite from plating to overlithiation10.1021/acs.jctc.3c00050 ↗
51. Reactive force field study of Li/C systems for electrical energy storage10.1021/ct501027v ↗
52. Mechanical and interfacial analysis of 3D-printed two-matrix continuous carbon fibre composites for enhanced structural performance10.1016/j.compositesa.2024.108105 ↗
53. Microstructure of PyC dominates interfacial shear failure in SiCf/SiC composites: from localized sliding to uniform plasticity10.1016/j.compositesa.2023.107742 ↗
54. Perspective: machine learning potentials for atomistic simulations10.1063/1.4966192 ↗
55. Machine learning interatomic potentials as emerging tools for materials science10.1002/adma.201902765 ↗
56. Machine-learning interatomic potentials for materials science10.1016/j.actamat.2021.116980 ↗
57. DeePMD-kit: a deep learning package for many-body potential energy representation and molecular dynamics10.1016/j.cpc.2018.03.016 ↗
58. End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems
59. DP-GEN: a concurrent learning platform for the generation of reliable deep learning based potential energy models10.1016/j.cpc.2020.107206 ↗
60. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
61. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
62. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation10.1103/PhysRevB.46.6671 ↗
63. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
64. Dynamic study of Li intercalation into graphite by in situ high energy synchrotron XRD10.1016/j.electacta.2012.12.135 ↗
65. Machine learning based interatomic potential for amorphous carbon10.1103/PhysRevB.95.094203 ↗
66. PACKMOL: a package for building initial configurations for molecular dynamics simulations10.1002/jcc.21224 ↗
67. LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales10.1016/j.cpc.2021.108171 ↗
68. Visualization and analysis of atomistic simulation data with OVITO–the open visualization tool10.1088/0965-0393/18/1/015012 ↗
69. The lithiation process and Li diffusion in amorphous SiO2 and Si from first-principles10.1016/j.electacta.2019.135344 ↗