Resistance to fracture in the glassy solid electrolyte Lipon

Kalnaus, Sergiy; Westover, Andrew S.; Kornbluth, Mordechai; Herbert, Erik G.; Dudney, Nancy J.

doi:10.1557/s43578-020-00098-x

Cited by 40 publications

(66 citation statements)

References 47 publications

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“…In order to examine Allegro's ability to describe kinetic properties from MD simulations, we use it to study amorphous structure formation and Li-ion migration in the Li 3 PO 4 solid electrolyte (see Figure 4). This class of solid-state electrolytes is characterized by the intricate dependence of conductivity and mechanical properties on the degree of crystallinity [60][61][62][63].…”

Section: Li-ion Dynamics In An Phosphate Electrolytementioning

confidence: 99%

Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics

Musaelian¹,

Batzner²,

Johansson³

et al. 2022

Preprint

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A simultaneously accurate and computationally efficient parametrization of the energy and atomic forces of molecules and materials is a long-standing goal in the natural sciences. In pursuit of this goal, neural message passing has lead to a paradigm shift by describing many-body correlations of atoms through iteratively passing messages along an atomistic graph. This propagation of information, however, makes parallel computation difficult and limits the length scales that can be studied. Strictly local descriptor-based methods, on the other hand, can scale to large systems but do not currently match the high accuracy observed with message passing approaches. This work introduces Allegro, a strictly local equivariant deep learning interatomic potential that simultaneously exhibits excellent accuracy and scalability of parallel computation. Allegro learns many-body functions of atomic coordinates using a series of tensor products of learned equivariant representations, but without relying on message passing. Allegro obtains improvements over stateof-the-art methods on the QM9 and revised MD-17 data sets. A single tensor product layer is shown to outperform existing deep message passing neural networks and transformers on the QM9 benchmark. Furthermore, Allegro displays remarkable generalization to out-of-distribution data. Molecular dynamics simulations based on Allegro recover structural and kinetic properties of an amorphous phosphate electrolyte in excellent agreement with first principles calculations. Finally, we demonstrate the parallel scaling of Allegro with a dynamics simulation of 100 million atoms.

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Section: Li-ion Dynamics In An Phosphate Electrolytementioning

confidence: 99%

Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics

Musaelian¹,

Batzner²,

Johansson³

et al. 2022

Preprint

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“…More details of the procedure and its application in battery materials are given elsewhere. 8,12 Crystallographic Analysis. Electron backscatter diffraction (EBSD) analysis was performed using a Tescan MIRA3 GMH field emission scanning electron microscope equipped with an Oxford Symmetry EBSD camera.…”

Section: ■ Materials and Methodsmentioning

confidence: 99%

Effect of Composition on Mechanical Properties and Conductivity of the Dual-Ion Conductor Na_1+xMn_x/2Zr_2–x/2(PO₄)₃ for Solid-State Batteries

Kalnaus

Amin

Parish

et al. 2021

ACS Appl. Energy Mater.

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We report the dependence of mechanical properties and ionic conductivity of the Na1+x Mn x/2Zr2–x/2(PO4)3 (designated as NMZP) ionic conductor on its composition (with x = 0.5, 1.0, 1.5, and 2.0). Local mechanics was studied by instrumented nanoindentation, and the properties of interest included the elastic modulus, hardness, and fracture toughness. Overall, the material becomes more compliant and soft with the increase in the Na content. The elastic modulus reduces from 120 to 80 GPa, and nanoindentation hardness reduces from 7.8 to 4.2 GPa when x changes from 0.5 to 2.0. The relationship with fracture toughness (K C) is highly nonlinear: fracture toughness first decreases and then increases with the increase in the sodium content, reaching a maximum value of 0.89 MPa × m1/2 at x = 2.0. Such a relationship was found to correlate with the formation of a glassy phase in NMZP at intermediate Na concentration. The maximum ionic conductivity coincides with the maximum fracture toughness in this material.

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“…Although the nanoscale micrograph of LiPON reveals the accommodation of stress via pile-up, the value of fracture toughness for LiPON remains unknown. 61 Moreover, a fracture rather than a deformation was observed in another micrograph of LiPON (Fig. 7c), 62 thus suggesting that LiPON may have different mechanical behaviour at different length scales.…”

Section: Loss Tangent Measurementsmentioning

confidence: 96%

“…While solid electrolytes such as c-LLZO, LLTO and LATP have a low fracture toughness comparable to that of brittle inorganic materials (E1 MPa m À2 ) (see Fig. 7(a)), 61 Kalnaus et al 61 demonstrated recently that glassy solid electrolytes such as LiPON portrayed nanoscale ductility and time-dependent deformation behaviour. By using nanoindentation, they observed accommodation of stress via pile-up rather than by cracking in LiPON, as shown by Fig.…”

Section: Glassy Solid Electrolytesmentioning

confidence: 99%