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Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li
10
GeP
2
S
12
Solid Electrolyte
期刊论文
MATERIALS, 2024, 卷号: 17, 期号: 8, 页码: 14
作者:
Qi, Changlin
;
Zhou, Yuwei
;
Yuan XZ(袁晓泽)
;
Peng Q(彭庆)
;
Yang, Yong
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/05/27
Li10GeP2S12 solid electrolyte
first-principles calculation
Ewald-summation-based electrostatic energy
machine learning- and active-learning-based LAsou method
ab initio molecular dynamics
Prediction of chemical short-range order in high-/medium-entropy alloys
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 169, 页码: 115-123
作者:
Cao, Pei-Yu
;
Wang, Jing
;
Jiang, Ping
;
Wang, Yun-Jiang
;
Yuan, Fu-Ping
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  |  
浏览/下载:15/0
  |  
提交时间:2023/10/10
Short-range order
High-entropy alloy
Microstructure
First-principles calculation
Gibbs free energy
Local electronic density of states
Coupling effect of strain gradient strengthening and thermal softening on the microscale plastic behavior of metallic materials
期刊论文
EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 2023, 卷号: 102, 页码: 16
作者:
Liu, Yanwei
;
Long, Hao
;
Zhang, Siyuan
;
Song JR(宋晶如)
;
Zhou, Qianqian
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  |  
浏览/下载:9/0
  |  
提交时间:2023/10/23
Thermo-mechanical coupled
Microscale plasticity model
Plastic strain gradient
Radial return method
Staggered solution scheme
Assessing Effects of van der Waals Corrections on Elasticity of Mg
3
Bi
2-x
Sb
x
in DFT Calculations
期刊论文
MATERIALS, 2023, 卷号: 16, 期号: 19, 页码: 15
作者:
Peng, Qing
;
Ma, Xinjie
;
Yang, Xiaoyu
;
Zhao, Shuai
;
Yuan, Xiaoze
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  |  
浏览/下载:12/0
  |  
提交时间:2023/11/13
thermoelectric materials
PBE-D3
vdW-DFq
first-principles calculation
Mg3Bi2-xSbx
Hydrogen trapping in vanadium carbide alloyed with transition metals
期刊论文
NUCLEAR MATERIALS AND ENERGY, 2023, 卷号: 36, 页码: 11
作者:
Tang, Shuai
;
Li, Linxian
;
Yan, Haile
;
Jin, Jianfeng
;
Peng, Qing
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  |  
浏览/下载:9/0
  |  
提交时间:2023/11/28
Hydrogen barrier coating
Vanadium carbide
First-principles calculations
Transition-metal alloying
Introduction to Heterostructured Materials: A Volume in Acta Materialia Book Series
专著
New York:Elsevier, 2023
作者:
Zhu YT(朱运田)
;
Wu XL(武晓雷)
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浏览/下载:0/0
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提交时间:2024/01/11
The SWSe-BP vdW Heterostructure as a Promising Photocatalyst for Water Splitting with Power Conversion Efficiency of 19.4%
期刊论文
ACS OMEGA, 2022
作者:
Tu, Jiarui
;
Wu, Wenjun
;
Lei, Xueling
;
Li, Pengfei
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  |  
浏览/下载:15/0
  |  
提交时间:2022/12/22
Electronic structure adjustment of lithium sulfide by a single-atom copper catalyst toward high-rate lithium-sulfur batteries
期刊论文
ENERGY STORAGE MATERIALS, 2022, 卷号: 51, 页码: 890-899
作者:
Xiao, Ru
;
Yu, Tong
;
Yang, Shan
;
Chen, Ke
;
Li, Zhuangnan
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  |  
浏览/下载:48/0
  |  
提交时间:2022/09/16
Lithium-sulfur battery
Single-atom catalysts
Lithium sulfide
Insulator-to-metal transition
Redox reaction kinetics
Elasticity of Mg3Bi2-xSbx
期刊论文
MATERIALS, 2022, 卷号: 15, 期号: 20, 页码: 12
作者:
Peng Q(彭庆)
;
Zhao,Shuai
;
Yuan XZ(袁晓泽)
;
Chen,XiaoJia
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2022/11/21
thermoelectric materials
Mg3Bi2-xSbx
elasticity
first-principle calculation
What makes for uniformity for non-contrastive self-supervised learning?
期刊论文
SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 2022, 页码: 10
作者:
Wang YinQuan
;
Zhang XiaoPeng
;
Tian Qi
;
Lu JinHu
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  |  
浏览/下载:41/0
  |  
提交时间:2023/02/07
contrastive learning
self-supervised learning
representation
uniformity
dynamics
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