journal article·2026-05

Beyond LGPS: Superionic conduction meets chemomechanical anisotropy in Li₁₁AlP₂S₁₂ solid-state Li-ion batteries

Vinay Maithani, Sankha Mukherjee

Acta Materialia· Volume 310
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: Advanced Battery Materials and Technologies · Advancements in Battery Materials · Thermal Expansion and Ionic Conductivity

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

References (100+)

Show source-provided references
1. Recent progress of sulfide electrolytes for all-solid-state lithium batteries
2. Unveiling the power of sulfide solid electrolytes for next-generation all-solid-state lithium batteries
3. Electrochemical window of the Li-ion solid electrolyte Li7La3Zr2O1210.1021/acsenergylett.6b00593 ↗
4. Solid-state lithium-ion battery electrolytes: revolutionizing energy density and safety10.1016/j.hybadv.2024.100339 ↗
5. Inorganic solid-state electrolytes for lithium batteries: mechanisms and properties governing ion conduction10.1021/acs.chemrev.5b00563 ↗
6. Current status and future directions in environmental stability of sulfide solid-state electrolytes for all-solid-state batteries10.34133/energymatadv.0021 ↗
7. Solid-state electrolytes for lithium-ion batteries: fundamentals, challenges and perspectives10.1007/s41918-019-00048-0 ↗
8. Sulfide-based composite solid electrolyte films for all-solid-state batteries10.1038/s43246-024-00482-8 ↗
9. Thio-/LISICON and LGPS-type solid electrolytes for all-solid-state lithium-ion batteries10.1002/adfm.202203551 ↗
10. A lithium superionic conductor10.1038/nmat3066 ↗
11. All-solid-state lithium metal batteries with sulfide electrolytes: understanding interfacial ion and electron transport10.1021/accountsmr.1c00137 ↗
12. Li10Si0.3Sn0.7P2S12 – a low-cost and low-grain-boundary-resistance lithium superionic conductor10.1016/j.jpowsour.2016.08.115 ↗
13. Interfacial challenges and strategies toward practical sulfide-based solid-state lithium batteries10.34133/energymatadv.0022 ↗
14. Ductile inorganic solid electrolytes for all-solid-state lithium batteries10.1021/acs.chemrev.4c00894 ↗
15. Recent development of sulfide solid electrolytes and interfacial modification for all-solid-state rechargeable lithium batteries10.1016/j.jascer.2013.03.005 ↗
16. Directing ion transport and interfacial chemistry in pnictogen-substituted thio-LISICONs10.1021/acsami.4c22390 ↗
17. Understanding the role of aliovalent cation substitution on the li-ion diffusion mechanism in Li6+xP1−xSixS5Br argyrodites10.1039/D3MA01042B ↗
18. Phase stability, electrochemical stability and ionic conductivity of the Li10±1MP2X12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors10.1039/C2EE23355J ↗
19. A solid lithium superionic conductor Li11AlP2S12 with a thio-LISICON analogous structure10.1039/C6CC02131J ↗
20. Review of various sulfide electrolyte types for solid-state lithium-ion batteries10.1515/eng-2022-0043 ↗
21. Data-driven first-principles methods for the study and design of Alkali superionic conductors10.1021/acs.chemmater.6b02648 ↗
22. High-throughput computational screening for solid-state Li-ion conductors10.1039/C9EE02457C ↗
23. Failure mechanism of solid-state electrolyte Li10GeP2S12 in a moist atmosphere: a first-principles study10.1039/D1MA01246K ↗
24. Compliant yet brittle mechanical behavior of Li2S–P2S5 lithium-ion-conducting solid electrolyte10.1002/aenm.201602011 ↗
25. A comprehensive review of sulfide solid-state electrolytes: properties, synthesis, applications, and challenges10.3390/cryst15060492 ↗
26. Challenges and opportunities of practical sulfide-based all-solid-state batteries10.1016/j.etran.2023.100272 ↗
27. High Li-ion conductivity in tetragonal LGPO: a comparative first-principles study against known LISICON and LGPS phases
28. Understanding molecular simulation: from algorithms to applications
29. Polymorphic transitions in single crystals: a new molecular dynamics method10.1063/1.328693 ↗
30. The PSEUDODOJO: training and grading a 85 element optimized norm-conserving pseudopotential table10.1016/j.cpc.2018.01.012 ↗
31. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
32. Constant pressure molecular dynamics for molecular systems10.1080/00268978300102851 ↗
33. Nosé–Hoover chains: the canonical ensemble via continuous dynamics10.1063/1.463940 ↗
34. Crystal structure and pair potentials: a molecular-dynamics study10.1103/PhysRevLett.45.1196 ↗
35. First-principle-constant pressure molecular dynamics10.1016/0022-3697(94)00228-2 ↗
36. Surface energies of elemental crystals10.1038/sdata.2016.80 ↗
37. SurfFlow: high-throughput surface energy calculations for arbitrary crystals10.1016/j.commatsci.2024.112799 ↗
38. Nanoparticle shapes by using Wulff constructions and first-principles calculations10.3762/bjnano.6.35 ↗
39. Extracting convergent surface energies from slab calculations
40. Cooperative transport of lithium in disordered Li10MP2S12 (M = Sn, Si) electrolytes for Li-ion batteries10.1021/acs.chemmater.4c01791 ↗
41. First principles study of the Li10GeP2S12 lithium super ionic conductor material10.1021/cm203303y ↗
42. Statistical variances of diffusional properties from ab initio molecular dynamics simulations10.1038/s41524-018-0074-y ↗
43. Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes
44. Dynamical screening and ionic conductivity in water from ab initio simulations10.1103/PhysRevLett.107.185901 ↗
45. Relations between the fractional Stokes−Einstein and Nernst−Einstein equations and velocity correlation coefficients in ionic liquids and molten salts10.1021/jp102687r ↗
46. Correlations from Ion Pairing and the Nernst-Einstein equation10.1103/PhysRevLett.122.136001 ↗
47. Ion-pairing and electrical conductivity in the ionic liquid 1-n-butyl-3-methylimidazolium methylsulfate [Bmim][MeSO4]: molecular dynamics simulation study10.1021/acs.jpcb.7b06039 ↗
48. Ionic conductivity of nanocrystalline and amorphous Li10GeP2S12: the detrimental impact of local disorder on ion transport10.1021/jacs.1c13477 ↗
49. Li10GeP2S12-xSex solid solution as a new Li+ solid-state electrolyte10.1016/j.ceramint.2024.11.447 ↗
50. Theory of simple liquids
51. Diffusion in solids
52. Front · 2004 · i
53. Bridging the gap between simulated and experimental ionic conductivities in lithium superionic conductors
54. Predicting ionic conductivity in solids from the machine-learned potential energy landscape10.1103/PhysRevResearch.7.023167 ↗
55. Non-local interactions determine local structure and lithium diffusion in solid electrolytes10.1038/s41467-025-56662-8 ↗
56. SoftBV – a software tool for screening the materials genome of inorganic fast ion conductors10.1107/S2052520618015718 ↗
57. Bond softness sensitive bond-valence parameters for crystal structure plausibility tests10.1107/S2052252517010211 ↗
58. Brown · 2016
59. Bond-valence parameters obtained from a systematic analysis of the inorganic crystal structure database10.1107/S0108768185002063 ↗
60. Allen · 2017
61. Comparing the descriptors for investigating the influence of lattice dynamics on ionic transport using the superionic conductor Na3PS4–xSex10.1021/jacs.8b09340 ↗
62. Tuning mobility and stability of lithium ion conductors based on lattice dynamics10.1039/C7EE03364H ↗
63. High-throughput screening of solid-state Li-ion conductors using lattice-dynamics descriptors10.1016/j.isci.2019.05.036 ↗
64. Enhancement of ion diffusion by targeted phonon excitation
65. Fast rotational dynamics in argyrodite-type Li6PS5X (X: Cl, Br, I) as seen by 31P nuclear magnetic relaxation—on cation–Anion coupled transport in thiophosphates10.1021/acs.chemmater.9b01435 ↗
66. Simulations with machine learning potentials identify the ion conduction mechanism mediating non-arrhenius behavior in LGPS10.1088/2515-7655/acbbef ↗
67. Influence of lattice polarizability on the ionic conductivity in the lithium superionic argyrodites Li6PS5X (X = Cl, Br, I)10.1021/jacs.7b06327 ↗
68. Strongly anharmonic phonons and their role in superionic diffusion and ultralow thermal conductivity of Cu7PSe610.1002/aenm.202200596 ↗
69. Liquid-like dynamics in a solid-state lithium electrolyte
70. Instantaneous normal mode approach to liquid State dynamics10.1021/jp963706h ↗
71. Phonons and lithium diffusion in LiAlO₂10.1103/PhysRevB.103.174109 ↗
72. The nonexistence of a paddlewheel effect in superionic conductors10.1073/pnas.2316493121 ↗
73. Anharmonic cation–Anion coupling dynamics assisted lithium-ion diffusion in sulfide solid electrolytes10.1002/adma.202207411 ↗
74. Mechanistic origin of superionic lithium diffusion in anion-disordered Li6PS5X argyrodites10.1021/acs.chemmater.0c03738 ↗
75. Python materials genomics (pymatgen): a robust, open-source python library for materials analysis10.1016/j.commatsci.2012.10.028 ↗
76. Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry10.1038/s41467-018-06682-4 ↗
77. Electrochemical stability of Li10GeP2S12 and Li7La3Zr2O12 solid electrolytes10.1002/aenm.201501590 ↗
78. Ab initio study on lithium anode interface instability and stabilization of superionic Li3InCl6 and Li6PS5Cl solid electrolytes10.1016/j.jpowsour.2025.236719 ↗
79. Interfaces in solid-state lithium batteries10.1016/j.joule.2018.07.009 ↗
80. Operando X-ray photoelectron spectroscopy of solid electrolyte interphase formation and evolution in Li2S-P2S5 solid-state electrolytes10.1038/s41467-018-04762-z ↗
81. Impedance characterization reveals mixed conducting interphases between sulfidic superionic conductors and lithium metal electrodes10.1016/j.jpowsour.2017.03.103 ↗
82. Dipole correction for surface supercell calculations10.1103/PhysRevB.59.12301 ↗
83. Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)10.1103/PhysRevB.46.16067 ↗
84. Generalized dipole correction for charged surfaces in the repeated-slab approach10.1103/PhysRevB.102.045403 ↗
85. The stability of ionic crystal surfaces10.1088/0022-3719/12/22/036 ↗
86. Insights into the performance limits of the Li7P3S11 superionic conductor: A combined first-principles and experimental study10.1021/acsami.6b00833 ↗
87. Atomic-level insights into the highly conductive lithium thio-phosphate solid electrolytes with exceptional stability against lithium metal10.1039/D5TA00585J ↗
88. Investigation of the stability of the interface structure between LiC6 and β-Li3PS4 by first-principles calculations10.2109/jcersj2.21035 ↗
89. Computational characterization of β-Li3PS4 solid electrolyte: from bulk and surfaces to nanocrystals10.3390/nano12162795 ↗
90. Understanding interface stability in solid-state batteries10.1038/s41578-019-0157-5 ↗
91. Revealing charge transport mechanisms in Li2S2 for Li–Sulfur batteries10.1021/acs.jpclett.6b03063 ↗
92. Computational study of lithium nucleation tendency in Li7La3Zr2O12 (LLZO) and rational design of interlayer materials to prevent lithium dendrites10.1016/j.jpowsour.2018.04.098 ↗
93. Stability and formation of the Li3PS4/Li, Li3PS4/Li2S, and Li2S/Li interfaces: A theoretical study10.1021/acs.langmuir.3c02354 ↗
94. Cathodic interface in sulfide-based all-solid-state lithium batteries
95. Modeling of internal mechanical failure of all-solid-state batteries during electrochemical cycling, and implications for battery design10.1039/C7TA03199H ↗
96. The impact of elastic deformation on deposition kinetics at lithium/polymer interfaces10.1149/1.1850854 ↗
97. Mechanism of lithium metal penetration through inorganic solid electrolytes10.1002/aenm.201701003 ↗
98. Topography of engineering surfaces
99. Linear elastic stress analysis of 2D cracks
100. VI. The phenomena of rupture and flow in solids