Investigation of Li-ion transport in Li7P3S11 and solid-state lithium batteries

Yu, Chuang; Ganapathy, Swapna; Eck, Ernst R. H. van; Eijck, Lambert van; Klerk, Niek J. J. de; Kelder, E.M.; Wagemaker, Marnix

doi:10.1016/j.jechem.2018.12.017

Cited by 45 publications

(14 citation statements)

References 48 publications

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“…) in agreement with previous studies [38,39]. The two terms inside the exponential function in (6) are the molar Gibbs free energy of segregation for an ideal solution…”

Section: B0supporting

confidence: 91%

“…For instance, grain boundaries can affect the rate at which thermochemical treatments, such as nitriding [1] or boriding [2] occur, or act as channels of fast diffusion for other interstitial impurities (e.g., [3][4][5]). In the context of ionic diffusion, interfaces can also act as energy barriers for atomic migrations in solid-state batteries [6,7] and proton conducting fuel cells [8]. In addition, often certain elements preferentially segregate to or away from these interfaces, which can have an impact in materials properties.…”

Section: Introductionmentioning

confidence: 99%

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General model for the kinetics of solute diffusion at solid-solid interfaces

León-Cázares

Galindo-Nava

2021

Phys. Rev. Materials

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Solute diffusion through solid-solid interfaces is paramount to many physical processes. From a modeling point of view, the discontinuities in the energy landscape at a sharp interface represent difficulties in predicting solute diffusion that, to date, have not been solved in a consistent manner across length scales. Using an explicit finite volume method, this work is the first to derive numerical solutions to the diffusion equations at a continuum level while including discrete variations in the energy landscape at a bicrystal interface. An atomic jump equation consistent with atomistic descriptions is derived and scaled up into a compendium of model interfaces: monolayer energy barriers, monolayer interfacial traps, multilayered traps, and heterogeneous interfaces. These can track solute segregation behavior and long-range diffusion effects. We perform simulations with data for hydrogen diffusion in structural metals, of relevance to the assessment of the hydrogen embrittlement phenomenon, and point defects in electronic devices. The approach developed represents an advancement in the mathematical treatment of solute diffusion through solid-solid interfaces and an important bridge between the atomistic and macroscopic modeling of diffusion, with potential applications in a variety of fields in materials science and physics.

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“…) in agreement with previous studies [38,39]. The two terms inside the exponential function in (6) are the molar Gibbs free energy of segregation for an ideal solution…”

Section: B0supporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

General model for the kinetics of solute diffusion at solid-solid interfaces

León-Cázares

Galindo-Nava

2021

Phys. Rev. Materials

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“…[1][2][3][4] Primarily, all-solid-state batteries that utilize lithium thiophosphates exhibit remarkable properties, making them a strong competitor to the current lithium-ion technology. [3][4][5][6][7][8][9] Materials such as Li10GeP2S12 and the many substitutions therein, 3,[10][11][12][13][14][15] Li2S-P2S5 glasses, [16][17][18] as well as Li6PS5X argyrodites with X = Cl, Br, I, 4,5,[19][20][21][22][23][24][25] exhibit high ionic conductivities which, coupled with the mechanically soft nature of these materials, makes this class of lithium thiophosphates quite promising. Nevertheless, many key fundamental processes governing the properties of these materials remain shrouded by ambiguity, e.g.…”

Section: Introductionmentioning

confidence: 99%

Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li6PS5Br

Gautam¹,

Sadowski²,

Prinz³

et al. 2019

Preprint

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Lithium argyrodite superionic conductors are currently being investigated as solid electrolytes for all-solid-state batteries. Recently, in the lithium argyrodite Li6PS5X (X = Cl, Br, I), a site-disorder between the anionsS2–and X–has been observed, which strongly affects the ionic transport and appears to be a function of the halide present. In this work, we show how such disorder in Li6PS5Br can be engineered viathe synthesis method. By comparing fast cooling (i.e. quenching) to more slowly cooled samples, we find that anion site-disorder is higher at elevated temperatures, and that fast cooling can be used to kinetically trap the desired disorder, leading to higher ionic conductivities as shown by impedance spectroscopy in combination with ab-initiomolecular dynamics. Furthermore, we observe that after milling, a crystalline lithium argyrodite can be obtained within one minute of heat treatment. This rapid crystallization highlights the reactive nature of mechanical milling and shows that long reaction times with high energy consumption are not needed in this class of materials. The fact that site-disorder induced viaquenching is beneficial for ionic transport provides an additional approach for the optimization and design of lithium superionic conductors.

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“…Most sulfide solid electrolytes are based on lithium thiophosphates, such as Li 2 S-P 2 S 5 glasses, Li 10 GeP 2 S 12 family, Li 11 P 3 S 7 and Li-argyrodites (Li 7 + x -y M x P 1-x S 6-y X y : M = Si, Ge; X = Cl, Br, I) [8][9][10][11][12][13][14][15][16] . The high ionic conductivity of these sulfide solid electrolytes triggers large number of investigations on materials and applications in all-solid-state batteries [17][18][19] .…”

Section: Introductionmentioning

confidence: 99%