journal article·2024-04

Anisotropic mechanical properties of LiNi Mn Co1O2 cathodes for Li-ion batteries: A first-principles theoretical study

Xiaomei He, Xiangdong Ding, Rong Xu

Acta Materialia· Volume 267
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OpenAlex topics: Advancements in Battery Materials · Advanced Battery Technologies Research · Advanced Battery Materials and Technologies

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References (76)

Show source-provided references
1. Ultimate limits to intercalation reactions for lithium batteries10.1021/cr5003003 ↗
2. The Li-ion rechargeable battery: a perspective10.1021/ja3091438 ↗
3. Nickel-rich layered lithium transition-metal oxide for high-energy lithium-ion batteries10.1002/anie.201409262 ↗
4. Polycrystalline and single crystalline NCM cathode materials-quantifying particle cracking, active surface area, and lithium diffusion10.1002/aenm.202003400 ↗
5. Heterogeneous damage in Li-ion batteries: experimental analysis and theoretical modeling10.1016/j.jmps.2019.05.003 ↗
6. Chemomechanics of rechargeable batteries: status, theories, and perspectives10.1021/acs.chemrev.2c00002 ↗
7. Corrosive fracture of electrodes in Li-ion batteries10.1016/j.jmps.2018.07.021 ↗
8. Robust surface reconstruction induced by subsurface Ni/Li antisites in Ni-rich cathodes
9. High-voltage charging-induced strain, heterogeneity, and micro-cracks in secondary particles of a nickel-rich layered cathode material10.1002/adfm.201900247 ↗
10. Phase behavior during electrochemical cycling of Ni-Rich cathode materials for Li-ion batteries10.1002/aenm.202003404 ↗
11. Synthesis of single crystal LiNi0.6Mn0.2Co0.2O2 with enhanced electrochemical performance for lithium ion batteries10.1149/2.0951805jes ↗
12. Capacity fading mechanisms in Ni-rich single-crystal NCM cathodes10.1021/acsenergylett.1c01089 ↗
13. Reversible planar gliding and microcracking in a single-crystalline Ni-rich cathode10.1126/science.abc3167 ↗
14. Kinetic origin of planar gliding in single-crystalline Ni-rich cathodes10.1021/jacs.2c03549 ↗
15. Single-crystalline Ni-rich LiNixCoyMn1-x-yO2 cathode materials: a perspective
16. Single-crystal nickel-rich layered-oxide battery cathode materials: synthesis, electrochemistry, and intra-granular fracture10.1016/j.ensm.2020.01.027 ↗
17. Degradation by kinking in layered cathode materials10.1021/acsenergylett.1c01976 ↗
18. Direct observation of chemomechanical stress-induced phase transformation in high-Ni layered cathodes for lithium-ion batteries10.1016/j.matt.2023.02.001 ↗
19. Experimental evaluation of the Peierls stresses in a variety of crystals and their relation to the crystal structure10.1016/j.actamat.2012.09.059 ↗
20. Origin of structural degradation in Li-rich layered oxide cathode10.1038/s41586-022-04689-y ↗
21. Intragranular cracking as a critical barrier for high-voltage usage of layer-structured cathode for lithium-ion batteries10.1038/ncomms14101 ↗
22. Mechanical and structural degradation of LiNixMnyCozO2 cathode in Li-ion batteries: an experimental study10.1149/2.1751713jes ↗
23. In-situ nanoindentation measurement of local mechanical behavior of a Li-ion battery cathode in liquid electrolyte10.1007/s11340-018-00451-6 ↗
24. Mechanical and physical properties of LiNi0.33Mn0.33Co0.33O2 (NMC)10.1016/j.jeurceramsoc.2017.03.048 ↗
25. Grid indentation analysis of mechanical properties of composite electrodes in Li-ion batteries10.1016/j.eml.2016.03.002 ↗
26. Effect of electrochemical charging on elastoplastic properties and fracture toughness of LixCoO210.1149/2.0141411jes ↗
27. Correlating the mechanical strength of positive electrode material particles to their capacity retention
28. Mechanical properties of commercial LixMn2O4 cathode under different states of charge10.1016/j.actamat.2015.01.074 ↗
29. Nanomechanical quantification of elastic, plastic, and fracture properties of LiCoO210.1002/aenm.201200107 ↗
30. Mechanical properties of cathode materials for lithium-ion batteries10.1016/j.joule.2022.04.001 ↗
31. Nanoindentation measurements of anisotropic mechanical properties of single crystalline NMC cathodes for Li-ion batteries10.1016/j.eml.2022.101920 ↗
32. Asynchronous-to-synchronous transition of Li reactions in solid-solution cathodes10.1021/acs.nanolett.2c01818 ↗
33. Three-dimensional operando optical imaging of particle and electrolyte heterogeneities inside Li-ion batteries10.1038/s41565-023-01466-4 ↗
34. Operando visualization of kinetically induced lithium heterogeneities in single-particle layered Ni-rich cathodes10.1016/j.joule.2022.09.008 ↗
35. Asynchronous domain dynamics and equilibration in layered oxide battery cathode10.1038/s41467-023-44222-x ↗
36. Ab initio study on surface segregation and anisotropy of Ni-rich LiNi1-2yCoyMnyO2 (NCM) (y ≤ 0.1) cathodes10.1021/acsami.7b17424 ↗
37. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
38. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
39. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
40. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
41. Effect of the damping function in dispersion corrected density functional theory10.1002/jcc.21759 ↗
42. Electronic structure and comparative properties of LiNixMnyCozO2 cathode materials10.1021/acs.jpcc.7b00810 ↗
43. First-principles prediction of redox potentials in transition-metal compounds with LDA+U10.1103/PhysRevB.70.235121 ↗
44. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
45. New developments in evolutionary structure prediction algorithm USPEX10.1016/j.cpc.2012.12.009 ↗
46. Thermal-healing of lattice defects for high-energy single-crystalline battery cathodes10.1038/s41467-022-28325-5 ↗
47. Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
48. Comparison of the structural and electrochemical properties of layered Li[NixCoyMnz]O2 (x = 1/3, 0.5, 0.6, 0.7, 0.8 and 0.85) cathode material for lithium-ion batteries10.1016/j.jpowsour.2013.01.063 ↗
49. Chemical, structural, and electronic aspects of formation and degradation behavior on different length scales of Ni-rich NCM and Li-rich HE-NCM cathode materials in Li-ion batteries10.1002/adma.201900985 ↗
50. Thin film NCM cathodes as model systems to assess the influence of coating layers on the electrochemical performance of lithium ion batteries
51. Atomical reconstruction and cationic reordering for nickel-rich layered cathodes10.1002/aenm.202103757 ↗
52. Capturing anharmonic and anisotropic natures in the thermotics and mechanics of Bi2Te3 thermoelectric material through an accurate and efficient potential10.1088/1361-6463/ab2f3a ↗
53. Necessary and sufficient elastic stability conditions in various crystal systems10.1103/PhysRevB.90.224104 ↗
54. Asymptotic estimates on uncertainty of the elastic moduli of completely random trigonal polycrystals10.1016/S0020-7683(03)00141-0 ↗
55. The elastic behaviour of a crystalline aggregate10.1088/0370-1298/65/5/307 ↗
56. Nye · 1985
57. Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations10.1021/j100135a014 ↗
58. Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids10.1002/jcc.23424 ↗
59. Operando X-ray diffraction study of polycrystalline and single-crystal LixNi0.5 Mn0.3Co0.2O210.1149/2.0441713jes ↗
60. Origin of structural evolution in capacity degradation for overcharged NMC622 via operando coupled investigation10.1021/acsami.7b06326 ↗
61. A comprehensive analysis of the interphasial and structural evolution over long-term cycling of ultrahigh-nickel cathodes in lithium-ion batteries10.1002/aenm.201902731 ↗
62. Anisotropic lattice strain and mechanical degradation of high- and low-nickel NCM cathode materials for Li-ion batteries10.1021/acs.jpcc.6b12885 ↗
63. Origin of structural degradation during cycling and low thermal stability of Ni-rich layered transition metal-based electrode materials10.1021/acs.jpcc.7b06122 ↗
64. Thermodynamic and kinetic studies of LiNi0.5Mn0.3Co0.2O2 as a positive electrode material for Li-ion batteries using first principles10.1039/C5CP07128C ↗
65. Ligand-field theory10.1039/qr9571100381 ↗
66. Lithium concentration dependent elastic properties of battery electrode materials from first principles calculations10.1149/2.0031411jes ↗
67. Machine learning assisted prediction of the Young's modulus of compositionally complex alloys10.1038/s41598-021-96507-0 ↗
68. High throughput combinatorial analysis of mechanical and electrochemical properties of Li[NixCoyMnz]O2 cathode10.1016/j.eml.2016.03.019 ↗
69. Capacity fading of Ni-rich Li [NixCoyMn1-x-y]O2 (0.6≤x≤0.95) cathodes for high-energy-density lithium-ion batteries: bulk or surface degradation?10.1021/acs.chemmater.7b05269 ↗
70. Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework10.1103/PhysRevLett.108.095502 ↗
71. Role of crystal symmetry in the reversibility of stacking-sequence changes in layered intercalation electrodes10.1021/acs.nanolett.7b03989 ↗
73. Universal elastic anisotropy index10.1103/PhysRevLett.101.055504 ↗
74. Design principles for zero-strain Li-ion cathodes10.1016/j.joule.2022.05.018 ↗
75. Layered-rocksalt intergrown cathode for high-capacity zero-strain battery operation10.1038/s41467-021-22527-z ↗
76. Compositionally complex doping for zero-strain zero-cobalt layered cathodes10.1038/s41586-022-05115-z ↗