logo
科言猫学术研究的AI总结
language
手机端手机端
  • Phone Feature微信小程序
简体中文简体中文
notice消息通知
博客博客
delete
arrow
返回

Unsupervised density-based method for analyzing ion mobility in crystalline solid-state electrolytes

delete2025-12-04
delete0
delete
OA
AI
H
Henry A. Cortés *
M
Mauricio R. Bonilla
E
Elena Akhmatskaya
DOI：10.1038/s41524-025-01861-6delete
delete原文链接
delete分享
delete收藏
查看原文
摘要

摘要

En 中文
理解化学成分、结构与离子迁移在固态电解质（SSEs）中的关联对于实现更安全、更高效的全固态电池及其他先进电化学器件至关重要。原子级模拟为揭示这种关联的复杂性提供了宝贵途径。然而，提取有意义的见解通常需要详细的晶体学知识并对模拟轨迹进行繁琐的检查。本研究引入了一种基于密度的无监督方法，该方法能够准确高效地识别和分类晶体学位点，同时为基于从头算和经典分子动力学模拟的离子传输分析提供稳健框架。与以往方案不同，该方法无需预先的晶体结构知识，并适用于各种材料体系。我们的方法已集成到开源的CrySF软件包中，并在代表性SSEs（如石榴石结构的Li7La3Zr2O12、硫化物Li10GeP2S12和argyrodite结构的Li6PS5Br）上进行了验证，有效分析了结构、离子迁移率与集体迁移现象之间的相互作用，为加速高性能SSEs的开发提供了有力工具。
AI总结

AI总结

对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。

期刊

npj Computational Materials 封面图
npj Computational Materials
IF:
11.9
论文数:
2.4K
被引数:
1.7W

机构

暂无机构信息
引用论文

引用论文

Ion transport and phase transition in Li7-xLa3(Zr2-xMx)O12 (M = Ta5+, Nb5+, x=0, 0.25)Li7-xLa3(Zr2-xMx)O12 (M = Ta5，Nb5，x = 0，0.25) 中的离子传输和相变
errJOURNAL OF MATERIALS CHEMISTRY
IF0
err2012-01-01
err246
PREAI
errAdams, Stefan; Rao, Rayavarapu Prasada
err分享
err收藏
Recent development of lithium argyrodite solid-state electrolytes for solid-state batteries: Synthesis, structure, stability and dynamics用于固态电池的锂argyrodite固态电解质的最新进展: 合成，结构，稳定性和动力学
errNANO ENERGY
IF17.1
err2021-05-01
err199
PREAI
errYu, Chuang; Zhao, Feipeng; Luo, Jing; Zhang, Long; Sun, Xueliang
err分享
err收藏
Synthesis and structure analysis of tetragonal Li7La3Zr2O12 with the garnet-related type structure具有石榴石相关类型结构的四方Li7La3Zr2O12的合成和结构分析
errJOURNAL OF SOLID STATE CHEMISTRY
IF3.5
err2009-08-01
err792
PREAI
errAwaka, Junji; Kijima, Norihito; Hayakawa, Hiroshi; Akimoto, Junji
err分享
err收藏
Influence of lattice dynamics on lithium-ion conductivity: A first-principles study晶格动力学对锂离子电导率的影响: 第一性原理研究
errPHYSICAL REVIEW MATERIALS
IF3.4
err2019-03-28
err58
PREAI
errSagotra, Arun K.; Chu, Dewei; Cazorla, Claudio
err分享
err收藏
Relationships between Atomic Diffusion Mechanisms and Ensemble Transport Coefficients in Crystalline Polymorphs结晶多晶型物中原子扩散机制与系综输运系数之间的关系
errPhysical Review Letters
IF0
err2014-04-08
err0
errOAAI
errBenjamin J. Morgan; Paul A. Madden
err分享
err收藏
A molecular dynamics study of oxygen ion diffusion in A-site ordered perovskite PrBaCo2O5.5: data mining the oxygen trajectoriesA位有序钙钛矿PrBaCo2O5.5 中氧离子扩散的分子动力学研究: 氧轨迹的数据挖掘
errPhysical Chemistry Chemical Physics
IF0
err2015-01-01
err0
PREAI
errChi Chen; Dengjie Chen; Francesco Ciucci
err分享
err收藏
Engineering the Site-Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li6PS5Br工程化锂超离子银锂Li6PS5Br中的位点无序和锂分布
errADVANCED ENERGY MATERIALS
IF26
err2020-12-28
err80
errOAAI
errGautam, Ajay; Sadowski, Marcel; Ghidiu, Michael; Minafra, Nicolo; Senyshyn, Anatoliy; Albe, Karsten; Zeier, Wolfgang G.
err分享
err收藏
Design and synthesis of the superionic conductor Na10SnP2S12超离子导体Na10SnP2S12的设计与合成
errNATURE COMMUNICATIONS
IF15.7
err2016-03-17
err273
errOAAI
errRichards, William D.; Tsujimura, Tomoyuki; Miara, Lincoln J.; Wang, Yan; Kim, Jae Chul; Ong, Shyue Ping; Uechi, Ichiro; Suzuki, Naoki; Ceder, Gerbrand
err分享
err收藏
A review of composite solid-state electrolytes for lithium batteries: fundamentals, key materials and advanced structures锂电池复合固态电解质综述: 基础、关键材料和先进结构
errChemical Society Reviews
IF0
err2020-01-01
err0
errOAAI
errYun Zheng; Yuze Yao; Jiahua Ou; Matthew Li; Dan Luo; Haozhen Dou; Zhaoqiang Li; Khalil Amine; Aiping Yu; Zhongwei Chen
err分享
err收藏
Universal ion-transport descriptors and classes of inorganic solid-state electrolytes
errMATERIALS HORIZONS
IF10.7
err2023-01-01
err11
errOAAI
errLopez, Cibran; Emperador, Agusti; Saucedo, Edgardo; Rurali, Riccardo; Cazorla, Claudio
err分享
err收藏
学者 查看更多内容