Journal ArticleDOI
Genetics of superionic conductivity in lithium lanthanum titanates
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TLDR
This work shows that a genetic algorithm in conjunction with molecular dynamics can be employed to elucidate diffusion mechanisms in systems such as LLTO, and provides evidence that there is a three-dimensional percolated network of Li diffusion pathways.Abstract:
The self-diffusion of ions is a fundamental mass transport process in solids and has a profound impact on the performance of electrochemical devices such as the solid oxide fuel cell, batteries and electrolysers. The perovskite system lithium lanthanum titanate, La2/3−xLi3xTiO3 (LLTO) has been the subject of much academic interest as it displays very high lattice conductivity for a solid state Li conductor; making it a material of great technological interest for deployment in safe durable mobile power applications. However, so far, a clear picture of the structural features that lead to efficient ion diffusion pathways in LLTO, has not been fully developed. In this work we show that a genetic algorithm in conjunction with molecular dynamics can be employed to elucidate diffusion mechanisms in systems such as LLTO. Based on our simulations we provide evidence that there is a three-dimensional percolated network of Li diffusion pathways. The present approach not only reproduces experimental ionic conductivity results but the method also promises straightforward investigation and optimisation of the properties relating to superionic conductivity in materials such as LLTO. Furthermore, this method could be used to provide insights into related materials with structural disorder.read more
Citations
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Journal ArticleDOI
Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction
John Christopher Bachman,Sokseiha Muy,Alexis Grimaud,Hao-Hsun Chang,Nir Pour,Simon Franz Lux,Odysseas Paschos,Filippo Maglia,Saskia Lupart,Peter Lamp,Livia Giordano,Yang Shao-Horn +11 more
TL;DR: Insight is provided into the physical parameters affecting the diffusion process, to allow for more efficient and target-oriented research on improving solid-state ion conductors.
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Niobium tungsten oxides for high-rate lithium-ion energy storage
TL;DR: Micrometre-sized particles of two niobium tungsten oxides have high volumetric capacities and rate performances, enabled by very high lithium-ion diffusion coefficients.
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An Air-Stable Na3 SbS4 Superionic Conductor Prepared by a Rapid and Economic Synthetic Procedure.
Hui Wang,Yan Chen,Zachary D. Hood,Zachary D. Hood,Gayatri Sahu,Amaresh Samuthira Pandian,Jong K. Keum,Ke An,Chengdu Liang +8 more
TL;DR: Design of the solid electrolyte Na3 SbS4 is described, realizing excellent air stability and an economic synthesis based on hard and soft acid and base (HSAB) theory, and exhibits a remarkably high ionic conductivity.
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Sulfide and Oxide Inorganic Solid Electrolytes for All-Solid-State Li Batteries: A Review
TL;DR: The early history, synthesis and characterization, mechanical properties, and Li+ ion transport mechanisms of inorganic sulfide and oxide electrolytes, and promising electrolyte systems based on sulfides and argyrodites are reported.
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Classical and Emerging Characterization Techniques for Investigation of Ion Transport Mechanisms in Crystalline Fast Ionic Conductors.
TL;DR: The need for a combined experimental and computational approach to study ion transport in solids of desired time and length scales and for precise measurements of physical parameters related to ion transport is highlighted.
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Journal ArticleDOI
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Correlations in Space and Time and Born Approximation Scattering in Systems of Interacting Particles
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Book ChapterDOI
Relations between the Concentrations of Imperfections in Crystalline Solids
F.A. Kröger,H.J. Vink +1 more
TL;DR: In this paper, a study on relations between the concentrations of imperfections in crystalline solids is presented, and a new treatment of these problems by making use of a graphical representation is presented.
Journal ArticleDOI
High ionic conductivity in lithium lanthanum titanate
Yoshiyuki Inaguma,Chen Liquan,Mitsuru Itoh,Tetsurō Nakamura,Takashi Uchida,Hiromasa Ikuta,Masataka Wakihara +6 more
TL;DR: In this paper, the polycrystalline lithium lanthanum titanate Li0.34(1)La0.5O4.94(2) showed high ionic conductivity more than 2 × 10−5 S cm−1 (D.C.A.
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