Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li10GeP2S12 Solid Electrolyte

电解质 离子 扩散 化学物理 快离子导体 离子电导率 离子键合 材料科学 锂(药物) 原子扩散 从头算 化学 热力学 物理化学 结晶学 物理 电极 医学 内分泌学 有机化学
作者
Changlin Qi,Yuwei Zhou,Xiaoze Yuan,Qing Peng,Yong Yang,Yongwang Li,Xiaodong Wen
出处
期刊:Materials [Multidisciplinary Digital Publishing Institute]
卷期号:17 (8): 1810-1810 被引量:1
标识
DOI:10.3390/ma17081810
摘要

The solid electrolyte Li10GeP2S12 (LGPS) plays a crucial role in the development of all-solid-state batteries and has been widely studied both experimentally and theoretically. The properties of solid electrolytes, such as thermodynamic stability, conductivity, band gap, and more, are closely related to their ground-state structures. However, the presence of site-disordered co-occupancy of Ge/P and defective fractional occupancy of lithium ions results in an exceptionally large number of possible atomic configurations (structures). Currently, the electrostatic energy criterion is widely used to screen favorable candidates and reduce computational costs in first-principles calculations. In this study, we employ the machine learning- and active-learning-based LAsou method, in combination with first-principles calculations, to efficiently predict the most stable configuration of LGPS as reported in the literature. Then, we investigate the diffusion properties of Li ions within the temperature range of 500–900 K using ab initio molecular dynamics. The results demonstrate that the atomic configurations with different skeletons and Li ion distributions significantly affect the Li ions’ diffusion. Moreover, the results also suggest that the LAsou method is valuable for refining experimental crystal structures, accelerating theoretical calculations, and facilitating the design of new solid electrolyte materials in the future.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
李朝阳发布了新的文献求助10
刚刚
优秀的小豆芽完成签到,获得积分10
1秒前
1秒前
2秒前
2秒前
2秒前
梵莫完成签到,获得积分10
2秒前
yeti完成签到,获得积分10
2秒前
思源应助吴硫采纳,获得10
3秒前
所所应助YJL采纳,获得10
4秒前
blue发布了新的文献求助10
5秒前
5秒前
dongdong完成签到 ,获得积分10
5秒前
gege发布了新的文献求助10
5秒前
ee完成签到,获得积分10
5秒前
cdercder应助ZXZ采纳,获得20
5秒前
咩咩羊完成签到,获得积分10
6秒前
6秒前
All is well完成签到,获得积分10
6秒前
7秒前
7秒前
丰富飞阳发布了新的文献求助10
8秒前
BrillSpikes完成签到,获得积分10
8秒前
Bazinga发布了新的文献求助10
8秒前
8秒前
haitun完成签到,获得积分10
9秒前
qsyds发布了新的文献求助10
9秒前
9秒前
bkagyin应助科研通管家采纳,获得10
9秒前
10秒前
传奇3应助科研通管家采纳,获得10
10秒前
10秒前
乐乐应助科研通管家采纳,获得10
10秒前
大模型应助科研通管家采纳,获得10
10秒前
科研通AI5应助科研通管家采纳,获得10
10秒前
香蕉觅云应助科研通管家采纳,获得10
10秒前
今后应助科研通管家采纳,获得10
10秒前
科研通AI5应助科研通管家采纳,获得10
10秒前
Lucas应助科研通管家采纳,获得10
11秒前
乐乐应助王三歲采纳,获得10
11秒前
高分求助中
Les Mantodea de Guyane Insecta, Polyneoptera 2500
Technologies supporting mass customization of apparel: A pilot project 450
China—Art—Modernity: A Critical Introduction to Chinese Visual Expression from the Beginning of the Twentieth Century to the Present Day 430
Tip60 complex regulates eggshell formation and oviposition in the white-backed planthopper, providing effective targets for pest control 400
A Field Guide to the Amphibians and Reptiles of Madagascar - Frank Glaw and Miguel Vences - 3rd Edition 400
China Gadabouts: New Frontiers of Humanitarian Nursing, 1941–51 400
The Healthy Socialist Life in Maoist China, 1949–1980 400
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 物理 生物化学 纳米技术 计算机科学 化学工程 内科学 复合材料 物理化学 电极 遗传学 量子力学 基因 冶金 催化作用
热门帖子
关注 科研通微信公众号,转发送积分 3793862
求助须知:如何正确求助?哪些是违规求助? 3338735
关于积分的说明 10291207
捐赠科研通 3055146
什么是DOI,文献DOI怎么找? 1676366
邀请新用户注册赠送积分活动 804406
科研通“疑难数据库(出版商)”最低求助积分说明 761853