4.8 Article

Crystal Structures and Phase Stability of the Li2S-P2S5 System from First Principles

Related references

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

Vacancies Introduced during the Crystallization Process of the Glass-Ceramics Superionic Conductor, Na3PS4, Investigated by Neutron Total Scattering and Reverse Monte Carlo Method

Kazutaka Ikeda et al.

Summary: Sodium solid electrolytes are considered preferable to lithium solid electrolytes for all-solid-state lithium-ion batteries. The heat treatment of Na3PS4 glass ceramics can greatly enhance the ionic conductivity, with vacancies in the ceramic material playing a crucial role in promoting Na ion conduction. The control of vacancies in solid electrolytes is essential for the design of practical all-solid-state sodium batteries.

JOURNAL OF PHYSICAL CHEMISTRY C (2023)

Article Chemistry, Multidisciplinary

Stabilizing High-Temperature α-Li3PS4 by Rapidly Heating the Glass

Takuya Kimura et al.

Summary: High-temperature metastable phases have better characteristics than thermodynamically stable phases at room temperature. While the stabilization of metastable phases at room temperature can be achieved through composition optimization and crystallization from glasses, the stabilization of the high-temperature α-Li3PS4 phase has not been reported. This study successfully stabilized α-Li3PS4 at room temperature by rapid heating of Li3PS4 glass, instead of the middle-temperature β-Li3PS4 phase. The resulting electrolyte exhibited high ionic conductivity (>10(-3) S cm(-1)) at room temperature. The rapid heating crystallization of the glass overcame thermodynamic limitations in preparing metastable crystals. Further development of materials using nonequilibrium states can contribute to the design of high-performance materials.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2023)

Article Chemistry, Physical

Weak Correlation between the Polyanion Environment and Ionic Conductivity in Amorphous Li-P-S Superionic Conductors

Byungju Lee et al.

Summary: In this paper, the role of local structure and density in determining the conductivity of amorphous Li-P-S structures with different polyanion units is investigated using ab initio molecular dynamics simulations. The study reveals that Li-ion hopping rates are similar regardless of the local P-S polyanion environment in these amorphous materials, suggesting that path connectivity at a larger length scale may control the overall Li conductivity.

CHEMISTRY OF MATERIALS (2023)

Article Materials Science, Multidisciplinary

Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

Ryan Kingsbury et al.

Summary: In this paper, the authors compared the predictions of r(2)SCAN and SCAN for approximately 6000 solid materials and found that r(2)SCAN predicts formation energies more accurately and larger lattice constants than SCAN. They also observed that r(2)SCAN requires modestly fewer computational resources and offers more reliable convergence compared to SCAN. Therefore, r(2)SCAN is a preferred choice for high-throughput metaGGA calculations.

PHYSICAL REVIEW MATERIALS (2022)

Article Chemistry, Physical

Lithium superionic conductors with corner-sharing frameworks

KyuJung Jun et al.

Summary: Superionic lithium conductivity has been observed in only a few materials, mainly in thiophosphates and rarely in oxides. This study reveals that the corner-sharing connectivity in the oxide crystal structure framework promotes superionic conductivity. By conducting a high-throughput search, the researchers discovered ten new oxide frameworks predicted to exhibit superionic conductivity. They also experimentally confirmed the high ionic conductivity of LiGa(SeO3)(2), demonstrating its potential as a new oxide electrolyte. These findings offer insight into the factors that govern fast lithium mobility in oxide materials and will accelerate the development of all-solid-state batteries.

NATURE MATERIALS (2022)

Article Chemistry, Physical

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

Haoyue Guo et al.

Summary: In this study, the LPS phase diagram was mapped using first-principles and artificial intelligence methods. The relationship between LPS glass/ceramic phases and local structural motifs was determined. Based on the discovered trends, a candidate solid-state electrolyte composition with high ionic conductivity and stability was proposed.

CHEMISTRY OF MATERIALS (2022)

Article Multidisciplinary Sciences

High-entropy mechanism to boost ionic conductivity

Yan Zeng et al.

Summary: Experiments demonstrate that using high-entropy metal cation mixes can improve the ionic conductivity of a compound, reduce reliance on specific chemistries, and enhance synthesizability. Local distortions introduced into high-entropy materials create an overlapping distribution of site energies for alkali ions, allowing them to percolate with low activation energy. This study provides important insights into selecting optimal distortion and designing high-entropy superionic conductors across a wide compositional space.

SCIENCE (2022)

Article Chemistry, Physical

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Ryan S. Kingsbury et al.

Summary: Computational materials discovery relies on large databases of properties, and while it is now possible to use more accurate methods for high-throughput calculations, recalculating the entire database is not practical. Therefore, a general procedure is proposed to combine high-fidelity calculations with low-fidelity calculations. Experimental results from the Materials Project database show that this method improves solid and aqueous phase stability predictions.

NPJ COMPUTATIONAL MATERIALS (2022)

Article Chemistry, Physical

Disentangling Cation and Anion Dynamics in Li3PS4 Solid Electrolytes

Frazer N. Forrester et al.

Summary: This study provides a comprehensive understanding of the atomic-scale features governing the roles of and the relationships between cation and anion dynamics in different temperature-dependent polymorphs of Li3PS4, a highly promising solid electrolyte material for solid-state batteries. The study reveals the pivotal role of Li-Li interaction in determining Li-ion diffusion in gamma- and beta-Li3PS4, and the significant contribution of Li-Li correlation and anion dynamics in dominating Li-ion transport in alpha-Li3PS4.

CHEMISTRY OF MATERIALS (2022)

Article Materials Science, Multidisciplinary

Cluster expansions of multicomponent ionic materials: Formalism and methodology

Luis Barroso-Luque et al.

Summary: The CE method is widely used in the study of configuration-dependent properties of crystalline materials, applicable not only to metallic alloys but also to ionic materials. This work presents a cohesive reformulation of the mathematical formalism underlying the CE method and discusses some formal implications of using this methodology in charge-neutral configurations in ionic systems.

PHYSICAL REVIEW B (2022)

Article Chemistry, Multidisciplinary

Fast Na diffusion and anharmonic phonon dynamics in superionic Na3PS4

Mayanak K. Gupta et al.

Summary: By investigating the phonons in Na3PS4 and their coupling to fast sodium diffusion, key anharmonic phonon modes controlling the diffusion process were identified at the Brillouin zone boundary of the anharmonically stabilized cubic phase. Detailed insights into the dynamic mechanism of fast sodium diffusion were provided, offering a pathway to search for further sodium solid electrolytes.

ENERGY & ENVIRONMENTAL SCIENCE (2021)

Review Chemistry, Multidisciplinary

Rechargeable Alkali-Ion Battery Materials: Theory and Computation

Anton Van der Ven et al.

CHEMICAL REVIEWS (2020)

Article Chemistry, Physical

Phase Behavior in Rhombohedral NaSiCON Electrolytes and Electrodes

Zeyu Deng et al.

CHEMISTRY OF MATERIALS (2020)

Article Chemistry, Physical

Accurate and Numerically Efficient r(2)SCAN Meta-Generalized Gradient Approximation

James W. Furness et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Article Chemistry, Multidisciplinary

Boosting Solid-State Diffusivity and Conductivity in Lithium Superionic Argyrodites by Halide Substitution

Parvin Adeli et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

Article Chemistry, Physical

An Entropically Stabilized Fast-Ion Conductor: Li3.25[Si0.25P0.75]S4

Laidong Zhou et al.

CHEMISTRY OF MATERIALS (2019)

Article Nanoscience & Nanotechnology

Rapid and Economic Synthesis of a Li7PS6 Solid Electrolyte from a Liquid Approach

Dominika A. Ziolkowska et al.

ACS APPLIED MATERIALS & INTERFACES (2019)

Article Materials Science, Multidisciplinary

First-principles study of lithium- ion diffusion in β-Li3PS4 for solid-state electrolytesD

Myung-Soo Lim et al.

CURRENT APPLIED PHYSICS (2018)

Article Chemistry, Multidisciplinary

Tuning mobility and stability of lithium ion conductors based on lattice dynamics

Sokseiha Muy et al.

ENERGY & ENVIRONMENTAL SCIENCE (2018)

Article Chemistry, Physical

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

Donghee Chang et al.

CHEMISTRY OF MATERIALS (2018)

Article Chemistry, Multidisciplinary

Influence of Lattice Polarizability on the Ionic Conductivity in the Lithium Superionic Argyrodites Li6PS5X (X = Cl, Br, I)

Marvin A. Kraft et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Multidisciplinary

Design of Li1+2xZn1-xPS4, a new lithium ion conductor

William D. Richards et al.

ENERGY & ENVIRONMENTAL SCIENCE (2016)

Editorial Material Energy & Fuels

A solid future for battery development

Juergen Janek et al.

NATURE ENERGY (2016)

Article Energy & Fuels

High-power all-solid-state batteries using sulfide superionic conductors

Yuki Kato et al.

NATURE ENERGY (2016)

Article Multidisciplinary Sciences

The thermodynamic scale of inorganic crystalline metastability

Wenhao Sun et al.

SCIENCE ADVANCES (2016)

Article Chemistry, Physical

Design principles for solid-state lithium superionic conductors

Yan Wang et al.

NATURE MATERIALS (2015)

Article Nanoscience & Nanotechnology

First principles phonon calculations in materials science

Atsushi Togo et al.

SCRIPTA MATERIALIA (2015)

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 Chemistry, Multidisciplinary

The Li-Ion Rechargeable Battery: A Perspective

John B. Goodenough et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Article Materials Science, Multidisciplinary

Compressive sensing as a paradigm for building physics models

Lance J. Nelson et al.

PHYSICAL REVIEW B (2013)

Article Chemistry, Physical

Crystal structure and phase transitions of the lithium ionic conductor Li3PS4

Kenji Homma et al.

SOLID STATE IONICS (2011)

Article Chemistry, Multidisciplinary

Lithium Argyrodites with Phosphorus and Arsenic: Order and Disorder of Lithium Atoms, Crystal Chemistry, and Phase Transitions

Shiao-Tong Kong et al.

CHEMISTRY-A EUROPEAN JOURNAL (2010)

Article Chemistry, Multidisciplinary

Fast lithium ion conduction in garnet-type Li7La3Zr2O12

Ramaswamy Murugan et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (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 Materials Science, Multidisciplinary

Linear optical properties in the projector-augmented wave methodology

M Gajdos et al.

PHYSICAL REVIEW B (2006)

Article Chemistry, Multidisciplinary

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

F Mizuno et al.

ADVANCED MATERIALS (2005)