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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
收藏
  |  
浏览/下载:9/0
  |  
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
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2023/11/28
Hydrogen barrier coating
Vanadium carbide
First-principles calculations
Transition-metal alloying
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
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2023/11/10
H-2
Cu(001)
dissociation
quantum tunneling
density functional theory (DFT)
transfer matrix method
First-principles study of adsorption and migration of alkali and alkaline earth metals (Rb, Cs, and Ba) on graphene
期刊论文
APPLIED SURFACE SCIENCE, 2023, 卷号: 610
作者:
Zhao, Ming
;
Li, Xiaochen
;
Fang, Shuoyang
;
Jiang, Zhizhong
;
Yu, Jie
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2022/12/23
Metals adsorption
Migration barrier
Work function
Defective graphene
B
O doping
Anisotropic mechanical response of a 2D covalently bound fullerene lattice
期刊论文
CARBON, 2023, 卷号: 202, 页码: 118-124
作者:
Zhao, Shuai
;
Zhang, Xibei
;
Ni, Yong
;
Peng, Qing
;
Wei, Yujie
收藏
  |  
浏览/下载:90/0
  |  
提交时间:2023/01/25
MonolayerC(60) fullerene(mC(60))
Mechanical properties
Anisotropic strength
Strain engineering
Band gap
Improving the lubrication of WSNb nanocomposite coatings by the in-situ oxygen shielding effect at elevated temperatures: A combined study with density functional theory simulations
期刊论文
PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOG, 2023, 卷号: 237, 期号: 5, 页码: 1181-1196
作者:
Zhu Jianing
;
Zeng Qunfeng
;
Zhang Bin
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2023/12/07
Experimental and Theoretical Studies toward Superior Anti-corrosive Nanocomposite Coatings of Aminosilane Wrapped Layer-by-Layer Graphene Oxide@MXene/Waterborne Epoxy
期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2022, 页码: 16
作者:
Zhou, Ziyang
;
Seif, Abdolvahab
;
Pourhashem, Sepideh
;
Silvestrelli, Pier Luigi
;
Ambrosetti, Alberto
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  |  
浏览/下载:15/0
  |  
提交时间:2023/01/04
graphene oxide@MXene 2D nanohybrids
silane functionalization
waterborne epoxy
corrosion resistance
density functional theory
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel
期刊论文
Surface Science, 2022, 卷号: 725
作者:
Long, Xinglin
;
Shi, Jingli
;
Zhu, Jun
;
Wan, Lei
;
Gao, Tao
收藏
  |  
浏览/下载:30/0
  |  
提交时间:2022/08/09
Alloying
Alloying elements
Aluminum corrosion
Atoms
Austenitic stainless steel
Bismuth
Calculations
Corrosion inhibitors
Corrosive effects
Density functional theory
Eutectics
Steel corrosion
Adsorption effect
Adsorption energies
Escape
Fe atoms
First principle calculations
First principles
Lead-bismuth eutectic
Lead-bismuth eutectics
Metal atoms
Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations
期刊论文
Computational Materials Science, 2022, 卷号: 214
作者:
Guo, Xin
;
Zhou, Jitian
;
Zhang, Xingxing
;
Yang, Ping
;
Ren, Junqiang
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2022/09/22
Alloying
Atoms
Austenite
Calculations
Chemical bonds
Density functional theory
Electrons
Density diagram
Differential charge
First principle calculations
First principles
Heat-resistant steel
Interface energy
Interface property
Orbital electrons
Orbitals
Segregation
Unveiling passivation roles of PEA(+) in CsPbI2Br surface
期刊论文
CHEMICAL PHYSICS, 2022, 卷号: 562
作者:
Hu, Wei
;
Si, Fengjuan
;
Yang, Yutong
;
Xue, Hongtao
;
Li, Wensheng
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2022/08/09
First-principles calculations
Perovskite solar cell
Surface states passivation
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