4.8 Article

Artificial Intelligence-Aided Mapping of the Structure-Composition-Conductivity Relationships of Glass-Ceramic Lithium Thiophosphate Electrolytes

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

A new universal force-field for the Li2S-P2S5 system

Shunsuke Ariga et al.

Summary: A new interatomic potential for classical molecular dynamics simulations of Li solid-state electrolytes has been developed, which can accurately reproduce the effective conduction path in complex materials.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

Structural details in Li3PS4: Variety in thiophosphate building blocks and correlation to ion transport

Omer Ulas Kudu et al.

Summary: Li3PS4 is a solid-electrolyte material with high RT ionic conductivity, and the effects of cooling breaks during mechanochemical synthesis on its formation and transport properties have been studied. The research found that ball-milled Li3PS4 is not fully amorphous, and can crystallize into beta-Li3PS4 upon annealing above 190 degrees C. The annealing temperature has a significant impact on the formation of PS43- units and the ionic conductivity.

ENERGY STORAGE MATERIALS (2022)

Review Chemistry, Multidisciplinary

Promises and Challenges of Next-Generation Beyond Li-ion Batteries for Electric Vehicles and Grid Decarbonization

Yaosen Tian et al.

Summary: The significant advancements in performance and cost of lithium-ion batteries have made them the preferred technology for electrical energy storage, but they may not meet all the requirements for large-scale applications. Hence, exploration of beyond lithium-ion technologies including sodium-ion batteries, potassium-ion batteries, all-solid-state batteries, and multivalent batteries is accelerating.

CHEMICAL REVIEWS (2021)

Review Energy & Fuels

Processing thin but robust electrolytes for solid-state batteries

Moran Balaish et al.

Summary: This review critically discusses the research status of high-energy-density solid-state batteries, focusing on cost-effective processing and the integration of solid electrolyte materials. The future design of SSBs should consider capturing the thermal processing budget and stability of the oxide solid electrolyte phase.

NATURE ENERGY (2021)

Article Multidisciplinary Sciences

The effect of solvent on reactivity of the Li2S-P2S5 system in liquid-phase synthesis of Li7P3S11 solid electrolyte

Hirotada Gamo et al.

Summary: Through systematic examination, this study reveals that acetonitrile (ACN) is the most suitable solvent for the liquid-phase synthesis of Li7P3S11 solid electrolyte, as it can lead to high-purity crystalline Li7P3S11 and high ionic conductivity.

SCIENTIFIC REPORTS (2021)

Article Materials Science, Multidisciplinary

Investigation of glass-ceramic lithium thiophosphate solid electrolytes using NMR and neutron scattering

Ethan C. Self et al.

Summary: Solid-state Li batteries require solid electrolytes with high Li+ conductivity and good compatibility with Li metal anodes and high-energy cathodes. This study combines diffraction measurements with ssNMR and nPDF analysis to probe the structure of glass-ceramic Li3PS4-based solid electrolytes. Different synthesis conditions affect the resulting polyanionic network, demonstrating a correlation between structures with high P coordination numbers and higher Li+ mobility. This work shows how ssNMR and nPDF can be used to draw key structure/function correlations for solid-state superionic conductors.

MATERIALS TODAY PHYSICS (2021)

Article Materials Science, Multidisciplinary

Bridging the gap between simulated and experimental ionic conductivities in lithium superionic conductors

J. Qi et al.

Summary: This study presents a strategy using moment tensor potentials (MTP5) to improve the accuracy of predicting physical properties of lithium superionic conductors (LSCs), leading to more accurate predictions of ionic conductivities and activation energies. NPT MD simulations of three LSC5 revealed a transition between two quasi-linear Arrhenius regimes at relatively low temperatures, attributed to an increase in the number and diversity of diffusion pathways.

MATERIALS TODAY PHYSICS (2021)

Article Chemistry, Physical

Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture

Cheol Woo Park et al.

Summary: GNNFF framework accurately predicts atomic forces using machine learning, achieving high performance and computational speed across various material systems, and accurately predicting the forces of large MD systems after training on smaller systems. The Li diffusion coefficient obtained through MD simulation using this framework shows good accuracy compared to AIMD.

NPJ COMPUTATIONAL MATERIALS (2021)

Review Computer Science, Artificial Intelligence

Strategies for the construction of machine-learning potentials for accurate and efficient atomic-scale simulations

April M. Miksch et al.

Summary: This article discusses recent progress and challenges in using machine-learning interatomic potentials for modeling complex atomic systems, providing a tutorial overview of strategies for constructing artificial neural network potentials. The aim is to help computational chemists and materials scientists accelerate the adoption of this method by equipping them with the necessary background knowledge.

MACHINE LEARNING-SCIENCE AND TECHNOLOGY (2021)

Review Electrochemistry

Electrolyte/Electrode Interfaces in All-Solid-State Lithium Batteries: A Review

Yuepeng Pang et al.

Summary: All-solid-state lithium batteries have great potential for higher energy density and safety, but the poor electrode compatibility of solid electrolytes may cause electrolyte/electrode interface degradation, leading to battery failure. Mechanistic analyses and strategies for enhancing electrolyte/electrode interfaces are crucial for the future development of these batteries.

ELECTROCHEMICAL ENERGY REVIEWS (2021)

Review Chemistry, Physical

Solid-State Li-Metal Batteries: Challenges and Horizons of Oxide and Sulfide Solid Electrolytes and Their Interfaces

Kun Joong Kim et al.

Summary: The introduction of new, safe, and reliable solid-electrolyte chemistries and technologies can potentially overcome the challenges facing their liquid counterparts while widening the breadth of possible applications. Through analyzing the transition from liquid-based Li-ion batteries (LIBs) to all-solid-state Li-metal batteries (ASSLBs), a roadmap for the development of a successful oxide and sulfide-based ASSLB is introduced, focusing on interfacial challenges and considering parameters such as energy density, power density, longterm stability, processing, and safety.

ADVANCED ENERGY MATERIALS (2021)

Review Nanoscience & Nanotechnology

Understanding interface stability in solid-state batteries

Yihan Xiao et al.

NATURE REVIEWS MATERIALS (2020)

Article Chemistry, Physical

Lithium Ion Conduction in Cathode Coating Materials from On-the Fly Machine Learning

Chuhong Wang et al.

CHEMISTRY OF MATERIALS (2020)

Article Multidisciplinary Sciences

Low-temperature paddlewheel effect in glassy solid electrolytes

Jeffrey G. Smith et al.

NATURE COMMUNICATIONS (2020)

Review Chemistry, Multidisciplinary

Interfaces and Interphases in All-Solid-State Batteries with Inorganic Solid Electrolytes

Abhik Banerjee et al.

CHEMICAL REVIEWS (2020)

Article Multidisciplinary Sciences

Energy storage emerging: A perspective from the Joint Center for Energy Storage Research

Lynn Trahey et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)

Article Nanoscience & Nanotechnology

Atomistic Assessments of Lithium-Ion Conduction Behavior in Glass-Ceramic Lithium Thiophosphates

Ji-Su Kim et al.

ACS APPLIED MATERIALS & INTERFACES (2019)

Article Chemistry, Physical

Defect thermodynamics and interfacial instability of crystalline Li4P2S6

Marcel Sadowski et al.

SOLID STATE IONICS (2018)

Article Multidisciplinary Sciences

Thermodynamic limit for synthesis of metastable inorganic materials

Muratahan Aykol et al.

SCIENCE ADVANCES (2018)

Article Chemistry, Physical

Structural and Compositional Factors That Control the Li-Ion Conductivity in LiPON Electrolytes

Valentina Lacivita et al.

CHEMISTRY OF MATERIALS (2018)

Article Chemistry, Physical

Super-Ionic Conduction in Solid-State Li7P3S11-Type Sulfide Electrolytes

Donghee Chang et al.

CHEMISTRY OF MATERIALS (2018)

Article Chemistry, Physical

Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors

Zhi Deng et al.

CHEMISTRY OF MATERIALS (2017)

Article Chemistry, Inorganic & Nuclear

Synthesis, Structural Characterization, and Lithium Ion Conductivity of the Lithium Thiophosphate Li2P2S6

Christian Dietrich et al.

INORGANIC CHEMISTRY (2017)

Article Chemistry, Physical

Li-ion site disorder driven superionic conductivity in solid electrolytes: a first-principles investigation of β-Li3PS4

Gopi Krishna Phani Dathar et al.

JOURNAL OF MATERIALS CHEMISTRY A (2017)

Article Materials Science, Multidisciplinary

Efficient and accurate machine-learning interpolation of atomic energies in compositions with many species

Nongnuch Artrith et al.

PHYSICAL REVIEW B (2017)

Article Nanoscience & Nanotechnology

Insights into the Performance Limits of the Li7P3S11 Superionic Conductor: A Combined First-Principles and Experimental Study

Iek-Heng Chu et al.

ACS APPLIED MATERIALS & INTERFACES (2016)

Article Chemistry, Physical

In Situ Monitoring of Fast Li-Ion Conductor Li7P3S11 Crystallization Inside a Hot-Press Setup

Martin R. Busche et al.

CHEMISTRY OF MATERIALS (2016)

Article Materials Science, Multidisciplinary

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO2

Nongnuch Artrith et al.

COMPUTATIONAL MATERIALS SCIENCE (2016)

Article Chemistry, Physical

Structural and electrolyte properties of Li4P2S6

Zachary D. Hood et al.

SOLID STATE IONICS (2016)

Article Multidisciplinary Sciences

The thermodynamic scale of inorganic crystalline metastability

Wenhao Sun et al.

SCIENCE ADVANCES (2016)

Article Multidisciplinary Sciences

Structural and electronic features of binary Li2S-P2S5 glasses

Koji Ohara et al.

SCIENTIFIC REPORTS (2016)

Article Materials Science, Multidisciplinary

First-principles molecular simulations of Li diffusion in solid electrolytes Li3PS4

Jianjun Yang et al.

COMPUTATIONAL MATERIALS SCIENCE (2015)

Article Chemistry, Physical

Design principles for solid-state lithium superionic conductors

Yan Wang et al.

NATURE MATERIALS (2015)

Article Chemistry, Physical

Structural Evolution and Li Dynamics in Nanophase Li3PS4 by Solid-State and Pulsed-Field Gradient NMR

Mallory Gobet et al.

CHEMISTRY OF MATERIALS (2014)

Article Chemistry, Multidisciplinary

A sulphide lithium super ion conductor is superior to liquid ion conductors for use in rechargeable batteries

Yoshikatsu Seino et al.

ENERGY & ENVIRONMENTAL SCIENCE (2014)

Article Materials Science, Multidisciplinary

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

Shyue Ping Ong et al.

COMPUTATIONAL MATERIALS SCIENCE (2013)

Article Chemistry, Multidisciplinary

Anomalous High Ionic Conductivity of Nanoporous β-Li3PS4

Zengcai Liu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Article Materials Science, Ceramics

Lithium Thiophosphate Glasses and Glass-Ceramics as Solid Electrolytes: Processing, Microstructure, and Properties

Seth S. Berbano et al.

INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE (2013)

Article Nanoscience & Nanotechnology

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

Anubhav Jain et al.

APL MATERIALS (2013)

Article Electrochemistry

Computer Modeling of Crystalline Electrolytes: Lithium Thiophosphates and Phosphates

N. D. Lepley et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2012)

Article Physics, Multidisciplinary

Structural Evidence for High Ionic Conductivity of Li7P3S11 Metastable Crystal

Yohei Onodera et al.

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (2012)

Article Chemistry, Physical

Computer modeling of lithium phosphate and thiophosphate electrolyte materials

N. A. W. Holzwarth et al.

JOURNAL OF POWER SOURCES (2011)

Article Materials Science, Ceramics

Crystallization Process for Superionic Li7P3S11 Glass-Ceramic Electrolytes

Keiichi Minami et al.

JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2011)

Article Chemistry, Physical

Crystal structure and phase transitions of the lithium ionic conductor Li3PS4

Kenji Homma et al.

SOLID STATE IONICS (2011)

Article Physics, Multidisciplinary

Crystal Structure of High-Temperature Phase of Lithium Ionic Conductor, Li3PS4

Kenji Homma et al.

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (2010)

Article Materials Science, Ceramics

Preparation and characterization of superionic conducting Li7P3S11 crystal from glassy liquids

Keiichi Minami et al.

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN (2010)

Article Physics, Multidisciplinary

Generalized neural-network representation of high-dimensional potential-energy surfaces

Joerg Behler et al.

PHYSICAL REVIEW LETTERS (2007)

Article Chemistry, Physical

Crystal structure of a superionic conductor, Li7P3S11

Hisanori Yamane et al.

SOLID STATE IONICS (2007)

Article Chemistry, Physical

High lithium ion conducting glass-ceramics in the system Li2S-P2S5

Fuminori Mizuno et al.

SOLID STATE IONICS (2006)

Article Chemistry, Multidisciplinary

New, highly ion-conductive crystals precipitated from Li2S-P2S5 glasses

F Mizuno et al.

ADVANCED MATERIALS (2005)

Article Chemistry, Physical

Material design of new lithium ionic conductor, thio-LISICON, in the Li2S-P2S5 system

M Murayama et al.

SOLID STATE IONICS (2004)