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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:31/0
  |  
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
Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations
期刊论文
APPLIED SURFACE SCIENCE, 2022, 卷号: 599, 页码: 11
作者:
Guan, Yue
;
Li, Xiaodan
;
Hu, Qingmiao
;
Zhao, Dandan
;
Zhang, Lin
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  |  
浏览/下载:35/0
  |  
提交时间:2022/09/16
First principle calculations
2D materials
Heterojunction
Electronic structure
Electric field
Photovoltaic applications
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
Towards tailorable interface microstructure through Solid-state interface reaction between synthetic diamond grits and sputtered Ni-Cr binary alloy
期刊论文
Applied Surface Science, 2022, 卷号: 596
作者:
Cheng, Wei
;
Liu, Zhuo
;
Lin, Qiaoli
;
Huang, Guoqin
;
Xu, Xipeng
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  |  
浏览/下载:31/0
  |  
提交时间:2022/06/20
Binary alloys
Calculations
Carbides
Chromium alloys
Chromium compounds
Crystal orientation
Deformation
Interface states
Microstructure
Phase interfaces
Phase transitions
Single crystals
Superalloys
Catalytic mechanisms
Crystal planes
Diamond grits
First principle calculations
Geometric optimization
Interface mi-crostructure
Interface microstructures
Interface reactions
Phases transformation
Solid-state
Insight into electronic structure and photocatalytic character of GaSe/MoS2 heterostructure by first-principles investigation
期刊论文
Solid State Communications, 2022, 卷号: 353
作者:
Lu, Xuefeng
;
Cui, Tingshu
;
Ren, Junqiang
;
Guo, Xin
;
Xue, Hongtao
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  |  
浏览/下载:36/0
  |  
提交时间:2022/08/09
Binding energy
Calculations
Energy gap
Gallium compounds
Hydrogen production
Lattice mismatch
Layered semiconductors
Light
Light absorption
Molybdenum compounds
Photocatalytic activity
Redox reactions
Selenium compounds
Semiconductor quantum wells
Electronic.structure
First principle calculations
First principles
First-principles investigations
Gase/MoS2
Photo-catalytic
Photocatalytic character
Photocatalytic property
Structure property
Two-dimensional
Enhancing P removal from primary Si by P-containing Al2Si2Sr phase during Al-Si solvent refining
期刊论文
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2022, 卷号: 147
作者:
Chen, Chen
;
Li, Jingwei
;
Song, Wangfeng
;
Jiang, Xuesong
;
Ding, Juxuan
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2022/12/23
Al-Si alloy
Solvent refining
Al2Si2Sr phase
First-principle calculation
First-principles study on the design of metal-decorated N-doped γ-graphyne as a high capacity CH4adsorbent
期刊论文
Journal of Applied Physics, 2022, 卷号: 132, 期号: 6
作者:
Zhao, Qiuyu
;
Ju, Jiaming
;
Chen, Yuhong
;
Xu, Wenhui
;
Zhao, Yingjie
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2022/09/22
Adsorption
Atoms
Binding energy
Carbon nitride
Chemical bonds
Doping (additives)
Electric fields
Substrates
Titanium
Adsorption energies
Charged substrates
First-principle study
Graphyne
High capacity
Inter-molecular forces
N-doped
Negative charge
Negatively charged
Ti atoms
Dynamic control and increase of working temperature range in Ni-Mn-In-Co MCE materials by hydrostatic pressure or biaxial stress
期刊论文
MATERIALS TODAY COMMUNICATIONS, 2022, 卷号: 32, 页码: 8
作者:
Ma, Tianyou
;
Zhang, Kun
;
Han, Binglun
;
Zhao, Lei
;
Zhao, Wenbin
收藏
  |  
浏览/下载:39/0
  |  
提交时间:2022/09/16
Martensitic transformation
Magnetic shape memory alloy
First Principle Calculations
Ni-Mn-In-Co
alloys
Electronic and magnetic properties of sub-unit cell α-Fe2O3 films on the α-Al2O3 (0001) substrate
期刊论文
Computational Materials Science, 2022, 卷号: 210
作者:
Niu, Jiajia
;
Jiang, Yixiao
;
He, Yibo
;
Tao, Ang
;
Chen, Chunlin
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2022/06/20
Alumina
Aluminum oxide
Antiferromagnetism
Cells
Cytology
Energy gap
Ferromagnetic materials
Ferromagnetism
Hematite
Interface states
Magnetic properties
Metals
Oxide films
Substrates
Electron state at interface
Electronic and magnetic properties
Fe O
First principle calculations
Magnetic configuration
Magnetic properties of interfaces
Metallic oxides
Sub-units
Type II
Unit cells
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