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大连化学物理研究所 [35]
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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
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
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
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
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
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  |  
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
Slip-Line-Guided Growth of Graphene
期刊论文
ADVANCED MATERIALS, 2022, 页码: 8
作者:
Li, Yanglizhi
;
Liu, Haiyang
;
Chang, Zhenghua
;
Li, Haoxiang
;
Wang, Shenxing
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  |  
浏览/下载:25/0
  |  
提交时间:2022/07/18
epitaxial growth
grain-boundary engineering
graphene
slip line
Atomic-level mechanism of spallation microvoid nucleation in medium entropy alloys under shock loading
期刊论文
SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 2021, 页码: 11
作者:
Xie ZC(谢周璨)
;
Chen Y(陈艳)
;
Wang HY(汪海英)
;
Dai LH(戴兰宏)
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  |  
浏览/下载:49/0
  |  
提交时间:2021/08/03
high
medium entropy alloys
spallation
microvoid nucleation
chemical order
Grain boundary phase transformation in a CrCoNi complex concentrated alloy
期刊论文
ACTA MATERIALIA, 2021, 卷号: 209, 页码: 13
作者:
Cao FH(曹富华)
;
Chen Y(陈艳)
;
Zhao, Shiteng
;
Ma E(马恩)
;
Dai LH(戴兰宏)
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  |  
浏览/下载:50/0
  |  
提交时间:2021/05/31
Grain boundary
Structural transformation
Medium-entropy alloy
Local chemical order
Diffusion
Thermal Transport in Graphene Nanomesh: Unraveling the Role of Brillouin Zone Folding, Phonon Localization and Phonon Confinement
期刊论文
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 2021, 卷号: 165, 页码: -
作者:
Cui, Liu
;
Wei, Gaosheng
;
Li, Zhao
;
Du, Xiaoze
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  |  
浏览/下载:3/0
  |  
提交时间:2021/03/12
Calculations
Graphene
Heat conduction
Molecular dynamics
Phonons
Thermal insulation
First-principles calculation
Insulation applications
Molecular dynamics simulations
Optical phonon modes
Phonon confinement
Phonon dispersions
Phonon localization
Reduction of thermal conductivity
Novel atomic-scale mechanism of incipient plasticity in a chemically complex CrCoNi medium-entropy alloy associated with inhomogeneity in local chemical environment
期刊论文
ACTA MATERIALIA, 2020, 卷号: 194, 页码: 283-294
作者:
Cao FH(曹富华)
;
Wang YJ(王云江)
;
Dai LH(戴兰宏)
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  |  
浏览/下载:74/0
  |  
提交时间:2020/08/26
Dislocation nucleation
Medium-entropy alloy
Local chemical order
Molecular dynamics
Density functional theory
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