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The effect of carbon vacancy on the properties of ZrC by MEAM potentials
期刊论文
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2024, 卷号: 85, 页码: 7
作者:
Ouyang, Yifang
;
Xiong, Meiling
;
Lin, Kuixin
;
Zhou, Yulu
;
Chen, Hongmei
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  |  
浏览/下载:0/0
  |  
提交时间:2024/05/27
Zr-C system
MEAM potential
Physical properties
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
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  |  
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
Estimates of chlorine isotope fractionation factors using density functional theory: Applications to ore-forming systems
期刊论文
GEOCHIMICA ET COSMOCHIMICA ACTA, 2024, 卷号: 367, 页码: 1-15
作者:
Zhang, Miao-Miao
;
Wei, Hai-Zhen
;
Lu, Jian-Jun
;
Williams-Jones, A. E.
;
Eastoe, C. J.
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  |  
浏览/下载:1/0
  |  
提交时间:2024/05/15
Chlorine isotopes
Density functional theory
Metal-chloride complexation
Evaporites
Phase separation
Metallogenic processes
Dynamics-Entropy Relationship in Metallic Glasses
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2024, 卷号: 15, 期号: 3, 页码: 811-816
作者:
Cao LL(曹琳莉)
;
Wang YJ(王云江)
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浏览/下载:2/0
  |  
提交时间:2024/02/26
Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations
期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748
作者:
Tan, Yongkang
;
Tao, Xiaoma
;
Ouyang, Yifang
;
Peng Q(彭庆)
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  |  
浏览/下载:3/0
  |  
提交时间:2024/02/05
Irida-graphene
Hydrogen storage
Titanium decoration
First-principles calculation
Investigation of triazole derivatives as corrosion inhibitors on Q235 steel in NaCl solution: Experimental and theoretical studies
期刊论文
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2023, 卷号: 674, 页码: 14
作者:
Lu, Hao
;
Ji, Xiaohong
;
Ci, Xiaojing
;
Zhu, Haoyuan
;
Wang, Qingfu
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浏览/下载:4/0
  |  
提交时间:2023/12/13
Q235 steel
Corrosion inhibitors
Triazole derivatives
DFT
Growth Anisotropy and Morphology Evolution of Line Defects in Monolayer MoS
2
: Atomic-Level Observation, Large-Scale Statistics, and Mechanism Understanding
期刊论文
SMALL, 2023, 页码: 11
作者:
Li, Shouheng
;
Lin JG(林金国)
;
Chen, Yun
;
Luo, Zheng
;
Cheng, Haifeng
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  |  
浏览/下载:12/0
  |  
提交时间:2023/10/23
2D materials
AC-transmission electron microscopy (TEM)
growth anisotropy
line defects
morphology
MoS2
Excellent impact resistance of multilayer metallic glass films subjected to micro-ballistic impact by overcoming dynamic size effects
期刊论文
EXTREME MECHANICS LETTERS, 2023, 卷号: 63, 页码: 8
作者:
Cheng, Yujie
;
Dong, Jinlei
;
Shen, Yidi
;
Li, Fucheng
;
An, Qi
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  |  
浏览/下载:10/0
  |  
提交时间:2023/10/30
Multilayered metallic glass
Impact resistance
Size effect
Micro-ballistic impact
Molecular dynamics simulation
Activated dissociation of H
2
on the Cu(001) surface: The role of quantum tunneling
期刊论文
CHINESE PHYSICS B, 2023, 卷号: 32
作者:
Yu, Xiaofan
;
Tong, Yangwu
;
Yang, Yong
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  |  
浏览/下载:6/0
  |  
提交时间:2023/11/10
H-2
Cu(001)
dissociation
quantum tunneling
density functional theory (DFT)
transfer matrix method
Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 146, 页码: 61-71
作者:
Shi, Tan
;
Qiu, Xi
;
Zhou, Yundi
;
Lyu, Sixin
;
Li, Jing
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  |  
浏览/下载:90/0
  |  
提交时间:2023/06/15
Refractory high-entropy alloys
Small vacancy clusters
First-principles calculations
Defect energetics
Radiation defect evolution
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