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厦门大学 [3]
金属研究所 [3]
近代物理研究所 [3]
福州大学 [2]
合肥物质科学研究院 [2]
西安交通大学 [1]
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期刊论文 [19]
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Prediction of vacancy formation energies at tungsten grain boundaries from local structure via machine learning method
期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2022, 卷号: 559
作者:
Wang, Yuxuan
;
Li, Xiaolin
;
Li, Xiangyan
;
Zhang, Yuxiang
;
Zhang, Yange
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2022/12/23
Vacancy formation energy
Machine learning
Tungsten
Symmetry tilt grain boundary
Support vector machine
Cross validation
Materials selection for nuclear applications in view of divacancy energies by comprehensive first-principles calculations
期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2020, 卷号: 538
作者:
Zhang, Pengbo
;
Li, Yonggang
;
Zhao, Jijun
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  |  
浏览/下载:11/0
  |  
提交时间:2020/10/26
Metals
Di-vacancy formation energy
Vacancy binding energy
Irradiation performance
First-principles calculations
Improving Syngas Selectivity of Fe2O3/Al2O3 with Yttrium Modification in Chemical Looping Methane Conversion
期刊论文
ACS CATALYSIS, 2019, 卷号: 9, 期号: 9, 页码: 8373-8382
作者:
Kang, Yu
;
Tian, Ming
;
Huang, Chuande
;
Lin, Jian
;
Hou, Baolin
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  |  
浏览/下载:75/0
  |  
提交时间:2019/12/02
CH4 conversion
chemical looping reforming
Fe-based OCs
garnet
oxygen vacancy formation energy
First-principles investigation of the vacancy-related properties of Ta2AlC
期刊论文
MODERN PHYSICS LETTERS B, 2019, 卷号: 33, 期号: 18, 页码: 7
作者:
Liu, Jitao
;
Meng, Zhaocang
;
Liu, Jiajia
;
Zhu, Xiaolu
;
Wang, Canglong
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  |  
浏览/下载:48/0
  |  
提交时间:2019/11/10
Ta2AlC
vacancy formation energy
first-principles calculations
Viscosity of oxygenated fuel: A model based on Eyring's absolute rate theory
期刊论文
Fuel, 2019, 卷号: 241, 页码: 218-226
作者:
Zhu, Chenyang
;
Yang, Feng
;
Liu, Xiangyang
;
Afzal, Waheed
;
He, Maogang
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  |  
浏览/下载:26/0
  |  
提交时间:2019/11/19
Average absolute relative deviations
Calculation process
Cubic equation of state
Eyring's absolute rate theory
Flow energy
Free volume models
Oxygenated fuel
Vacancy formation energies
Vacancy-mediated lithium adsorption and diffusion on MXene
期刊论文
APPLIED SURFACE SCIENCE, 2019, 卷号: 488, 页码: 578-585
作者:
Wu, Hao
;
Guo, Zhonglu
;
Zhou, Jian
;
Sun, Zhimei
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  |  
浏览/下载:5/0
  |  
提交时间:2019/12/30
MXene
Vacancy
Formation energy
Li adsorption and diffusion
First-principles investigation of vacancies in LiTaO3
期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2016, 卷号: 28, 页码: 8
作者:
Wang, Dong
;
Gao, Ning
;
Wang, Zhiguang
;
He, Wenhao
;
Gao, Xing
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  |  
浏览/下载:12/0
  |  
提交时间:2018/05/31
lithium tantalate
formation energy
vacancy
light absorption
Curvature effect of vacancies in single-walled carbon nanotubes
期刊论文
SURFACE SCIENCE, 2015, 卷号: 633, 页码: 29-37
作者:
Jia, GuiXiao
;
Pan, Fei
;
Bao, JinXiao
;
Song, XiWen
;
Zhang, YongFan
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  |  
浏览/下载:9/0
  |  
提交时间:2019/11/21
Vacancy formation energy
Defect curvature
Direction curvature theory
Atomic vacancy
Density functional theory
First principles study of oxygen vacancies in (Mo plus C)-doped anatase TiO2
期刊论文
2015, 卷号: 29
作者:
Cui, Jie
;
Liang, Shuhua
;
Wang, Xianhui
;
Zhang, Jianmin
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  |  
浏览/下载:2/0
  |  
提交时间:2019/12/20
First principles
oxygen vacancy
formation energy
electronic structure
The monovacancy formation energy and its effect on the electronic property, the lattice parameters and the hardness of the new found MAX phase, Nb2GeC
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2014, 卷号: 82, 页码: 521-524
作者:
Chen, Jun-Jun
;
Duan, Ji-Zheng
;
Wang, Cang-Long
;
Duan, Wen-Shan
;
Yang, Lei
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  |  
浏览/下载:13/0
  |  
提交时间:2018/07/05
Max Phase
First Principle
Vacancy Formation Energy
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