Elastic Properties of New Solid State Electrolyte Material Li10GeP2S12: A Study from First-Principles Calculations

Wang, Zhiqiang; Wu, Musheng; Liu, Gang; Lei, Xueling; Xu, Bo; Ouyang, Chuying

doi:10.1016/s1452-3981(23)07739-8

Cited by 75 publications

(11 citation statements)

References 24 publications

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“…37 Crystalline sulfide-based solid electrolytes, e.g., tetragonal Li 10 GeP 2 S 12 , promises an even higher yield stress of 111.6 MPa according to first-principle calculations. 38 Oxide-based solid electrolytes, such as NaSICON-type, Li 1.5 Al 0.5 Ge 1.5 (PO 4 ) 3 (LAGP), and lithium phosphorus oxynitride (LiPON), possess yield stresses around 200 MPa, 39 which is still lower than the yield strength of 100 nm thick lithium whiskers along 〈111〉 direction (244 MPa). Theoretically, only the perovskite-Li 0.33 La 0.57 TiO 3 (LLTO) and garnet-Li 7 La 3 Zr 2 O 12 (LLZO) electrolytes are mechanically strong enough to block Li dendrites.…”

Section: Mechanical Properties Of Metallic Lithiummentioning

confidence: 99%

Reversible Lithium Electroplating for High-Energy Rechargeable Batteries

Ding¹,

Sumboja²,

Yin³

et al. 2023

J. Electrochem. Soc.

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Electrification is seen as one of the key strategies to mitigate growing energy demands in areas like transportation. With electrification, a better and safer energy storage system becomes a pressing need. Therefore, Li-based batteries are gaining popularity due to their high theoretical capacities. However, the use of Li-based batteries has been fraught with safety concerns. Specifically, Li dendrite formation during Li-plating can cause shorting in cells and thermal runaway. To that end, much effort has been put into mitigating the growth of these dendrites. To tackle this issue, the mechanisms involved in the formation of different morphologies of the plated Li is highlighted, as it determines, to a large extent, the mechanical properties of the plated Li. In turn, the mechanical properties of the plated Li will affect the cyclability and the overall safety of the battery. However, the yield strength of most materials used in separators and solid electrolytes are usually not high enough to prevent penetration by Li dendrites. Hence, various strategies to control the growth and morphology of Li deposits that can form dendrites, has been highlighted here as these strategies are key research directions for the advancement of high energy density Li-based batteries.

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Section: Mechanical Properties Of Metallic Lithiummentioning

confidence: 99%

Reversible Lithium Electroplating for High-Energy Rechargeable Batteries

Ding¹,

Sumboja²,

Yin³

et al. 2023

J. Electrochem. Soc.

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“…Several studies have investigated the elastic properties of LGPS through first-principle calculations. 74,75 In a subsequent section of this work, we vary the mechanical properties of the SSE to investigate the potential impact of changing the SSE composition on electrochemical performance of the electrode. We use LGPS in our baseline simulations and reported values by Wang et al 74 are used with a Young's modulus of E = 37.19 GPa and a Poisson ratio of ν = 0.296.…”

Section: Mechanical Properties Of Lco Andmentioning

confidence: 99%

“…74,75 In a subsequent section of this work, we vary the mechanical properties of the SSE to investigate the potential impact of changing the SSE composition on electrochemical performance of the electrode. We use LGPS in our baseline simulations and reported values by Wang et al 74 are used with a Young's modulus of E = 37.19 GPa and a Poisson ratio of ν = 0.296. Chemical properties of LCO.-Following Di Leo et al, 39 we model the chemo-mechanical behavior of the LiCoO 2 active particles through the framework summarized above.…”

Section: Mechanical Properties Of Lco Andmentioning

confidence: 99%

Modeling of Chemo-Mechanical Multi-Particle Interactions in Composite Electrodes for Liquid and Solid-State Li-Ion Batteries

Bistri

Leo

2021

J. Electrochem. Soc.

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Modeling of the chemo-mechanical interactions between active particles in battery electrodes remains a largely unexplored research avenue. Of particular importance is modeling the local current densities which may vary across the surface of active particles under galvanostatic charging conditions. These depend on the local, stress-coupled electrochemical potential and may also be affected by mechanical degradation. In this work, we formulate and numerically implement a constitutive framework, which captures the complex chemo-mechanical multi-particle interactions in electrode microstructures, including the potential for mechanical degradation. A novel chemo-mechanical surface element is developed to capture the local non-linear reaction kinetics and concurrent potential for mechanical degradation. We specialize the proposed element to model the electrochemical behavior of two electrode designs of engineering relevance. First, we model a traditional liquid Li-ion battery electrode with a focus on chemical interactions. Second, we model a next generation all-solid-state composite cathode where mechanical interactions are particularly important. In modeling these electrodes, we demonstrate the manner in which the proposed simulation capability may be used to determine optimized electro-chemical and mechanical properties as well as the layout of the electrode microstructure, with a focus on minimizing mechanical degradation and improving electrochemical performance.

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“…Routinely, first-principles calculations of elastic tensors and elastic moduli of SSEs exploit static finite-strain methods 28 , 44 – 48 , that fit the total energy 49 – 52 or the stress 53 , 54 with respect to strain, with energies and stresses obtained from DFT static calculations at different applied strains. Whereas these approaches are a powerful tool for the calculation of the elastic constants of ordered intermetallic alloys 49 , 55 , and obviously of single crystals with a defined structure 51 , 52 , they are in principle not appropriate for superionic materials, where the dynamical disorder plays a significant role and the standard picture of atoms vibrating around fixed equilibrium positions is not valid anymore 56 .…”

Section: Introductionmentioning

confidence: 99%

Solids that are also liquids: elastic tensors of superionic materials

2023

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Superionics are fascinating materials displaying both solid- and liquid-like characteristics: as solids, they respond elastically to shear stress; as liquids, they display fast-ion diffusion at normal conditions. In addition to such scientific interest, superionics are technologically relevant for energy, electronics, and sensing applications. Characterizing and understanding their elastic properties is, e.g., urgently needed to address their feasibility as solid-state electrolytes in all-solid-state batteries. However, static approaches to elasticity assume well-defined reference positions around which atoms vibrate, in contrast with the quasi-liquid motion of the mobile ions in fast ionic conductors. Here, we derive the elastic tensors of superionics from ensemble fluctuations in the isobaric-isothermal ensemble, exploiting extensive Car-Parrinello simulations. We apply this approach to paradigmatic Li-ion conductors, and complement with a block analysis to compute statistical errors. Static approaches sampled over the trajectories often overestimate the response, highlighting the importance of a dynamical treatment in determining elastic tensors in superionics.

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Elastic Properties of New Solid State Electrolyte Material Li10GeP2S12: A Study from First-Principles Calculations

Cited by 75 publications

References 24 publications

Reversible Lithium Electroplating for High-Energy Rechargeable Batteries

Reversible Lithium Electroplating for High-Energy Rechargeable Batteries

Modeling of Chemo-Mechanical Multi-Particle Interactions in Composite Electrodes for Liquid and Solid-State Li-Ion Batteries

Solids that are also liquids: elastic tensors of superionic materials

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