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Electronic signal for mechanical failure in two-dimensional
g
-SiC
期刊论文
SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 2024, 卷号: 39, 期号: 6, 页码: 5
作者:
Li, Jing
;
Shi, Tan
;
Lu, Chenyang
;
Peng Q(彭庆)
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/05/27
instability
mechanical properties
electronic properties
two-dimensional SiC
first-principles calculations
mechanical failure
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
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2024, 卷号: 160, 期号: 8, 页码: 15
作者:
Hong, Qizhen
;
Storchi, Loriano
;
Coletti, Cecilia
;
Li, Jia
;
Sun, Quanhua
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  |  
浏览/下载:0/0
  |  
提交时间:2024/05/14
Function of cleavage strength for symmetrical tilt grain boundaries
期刊论文
ENGINEERING FRACTURE MECHANICS, 2024, 卷号: 295, 页码: 14
作者:
Hu SW(胡世威)
;
Liang, Hao
;
Yin, Yihui
;
Liang, Yanxiang
;
Zhang, Yuanzhang
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  |  
浏览/下载:93/0
  |  
提交时间:2024/02/05
Cleavage strength
Grain boundaries
Theoretical model
Ab initio tensile simulation
Critical energy release rate
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
Collision integrals of electronically excited atoms in air plasmas. I. N-N and O-O interactions
期刊论文
PLASMA SOURCES SCIENCE & TECHNOLOGY, 2023, 卷号: 32, 期号: 12, 页码: 28
作者:
Zhao, Wensheng
;
Hong, Qizhen
;
Yang, Chao
;
Sun, Quanhua
;
Hu, Yuan
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  |  
浏览/下载:2/0
  |  
提交时间:2024/01/02
collision integrals
potential energy curves
air plasmas
N-N and O-O interactions
electronic excitation
Topological states of thermoelectric Yb-filled skutterudites
期刊论文
PHYSICAL REVIEW B, 12, 2023, 卷号: 107, 页码: 125202
作者:
Pang, HongJie
;
Yu, Hao
;
Li, WeiJian
;
Chen, LiuCheng
;
Qiu, PengFei
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  |  
浏览/下载:9/0
  |  
提交时间:2023/06/15
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoO
x
S
4-
x
2-
Species in the Aqueous Phase by the ONIOM Method
期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2023, 卷号: 7, 期号: 1, 页码: 142-155
作者:
He, Yuyang
;
Gao, Caihong
;
Wei, Wei
;
Liu, Yun
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  |  
浏览/下载:0/0
  |  
提交时间:2024/01/08
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
An emb e dde d-atom method potential for studying the properties of Fe-Pb solid-liquid interface
期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2022, 卷号: 572
作者:
Lei, Yawei
;
Zhang, Jingdan
;
Zhang, Yange
;
Li, Xiangyan
;
Xu, Yichun
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2022/12/23
Fe-Pb system
Force -matching method
EAM potential
Corrosion
Liquid properties
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method
期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14
作者:
He YY(何雨旸)
;
Gao,Caihong
;
Wei,Wei
;
Liu,Yun
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2023/02/03
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
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