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高能物理研究所 [3]
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期刊论文 [10]
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2017 [10]
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Chemistry,... [1]
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Influence of alloying elements on stability and adhesion ability of TiAl/TiO2 interface by first-principles calculations
期刊论文
INTERMETALLICS, 2017, 卷号: 85, 页码: 80-89
Dai, J. H.
;
Song, Y.
;
Yang, R.
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浏览/下载:30/0
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提交时间:2017/08/17
Titanium aluminides, based on TiAl
Oxidation
Ab-initio calculations
Phase interfaces
A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 126, 页码: 280-286
作者:
Li C(李崇)
;
Jiao, Z
;
Li, C
;
Bai, Y
;
Zhang, MJ
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  |  
浏览/下载:17/0
  |  
提交时间:2019/08/27
Intermetallic compounds
Ab-initio calculations
High pressure
Electronic structure
A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 126, 页码: 280-286
作者:
Liu, Fu-Sheng
;
Jiao, Zhen
;
Li C(李崇)
;
Bai Y(白羽)
;
Li, Chong
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  |  
浏览/下载:50/0
  |  
提交时间:2019/05/14
Intermetallic compounds
Ab-initio calculations
High pressure
Electronic structure
Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017
Hou, Gao-Lei
;
Liu, Cheng-Wen
;
Li, Ren-Zhong
;
Xu, Hong-Guang
;
Gao, Yi Qin
;
Zheng, Wei-Jun
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  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
AB-INITIO CALCULATIONS
MONTE-CARLO-SIMULATION
SODIUM-CHLORIDE
ALKALI-HALIDES
DISSOLVING MECHANISM
MOLECULAR-DYNAMICS
CHARGE SEPARATION
AQUEOUS-SOLUTIONS
INFRARED-SPECTRA
BASIS-SETS
Localization of open-shell molecular orbitals via least change from fragments to molecule
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017
Li, Hongyang
;
Liu, Wenjian
;
Suo, Bingbing
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浏览/下载:7/0
  |  
提交时间:2017/12/03
HARTREE-FOCK ORBITALS
ELECTRONIC-STRUCTURE CALCULATIONS
CONSISTENT-FIELD METHOD
BASIS-SETS
AB-INITIO
QUANTUM-MECHANICS
WANNIER FUNCTIONS
ELONGATION METHOD
EFFICIENT METHOD
PROGRAM PACKAGE
Adsorption of gas molecules on armchair AlN nanoribbons with a dangling bond defect by using density functional theory
期刊论文
MATERIALS CHEMISTRY AND PHYSICS, 2017, 卷号: 186, 页码: 305-311
作者:
Sun, Guodong
;
Zhao, Peng
;
Zhang, Wenxue
;
Li, Hui
;
He, Cheng
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  |  
浏览/下载:5/0
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提交时间:2019/11/26
Monolayers
Ab initio calculations
Electronic properties
Band-structure
Adsorption
First-principles study of fission product stability and clustering in ThO2
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 137, 期号: -, 页码: 186-194
作者:
Shao, K
;
Han, H
;
Zhang, W
;
Wang, H
;
Wang, CY
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  |  
浏览/下载:16/0
  |  
提交时间:2018/08/30
Generalized Gradient Approximation
Initio Molecular-dynamics
Total-energy Calculations
Wave Basis-set
Ab-initio
Uranium-dioxide
Oxide Fuels
Uo2
Diffusion
Metals
A comparative study of nbal3 and nb3al intermetallic compounds under pressure
期刊论文
Computational materials science, 2017, 卷号: 126, 页码: 280-286
作者:
Jiao, Zhen
;
Li, Chong
;
Bai, Yu
;
Zhang, Ming-Jian
;
Liu, Qi-Jun
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  |  
浏览/下载:54/0
  |  
提交时间:2019/04/23
Intermetallic compounds
Ab-initio calculations
High pressure
Electronic structure
Self-Optimization of the Active Site of Molybdenum Disulfide by an Irreversible Phase Transition during Photocatalytic Hydrogen Evolution
期刊论文
Angewandte Chemie International Edition, 2017, 卷号: Vol.56 No.26, 页码: 7610-7614
作者:
Wang, Longlu
;
Liu, Xia
;
Luo, Jinming
;
Duan, Xidong
;
Crittenden, John
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  |  
浏览/下载:2/0
  |  
提交时间:2019/12/31
ab
initio
calculations
molybdenum
disulfide
monolayers
phase
transitions
photocatalysis
Tuning the plasticity of Ni-Mo solid solution in Ni-based superalloys by ab initio calculations
期刊论文
MATERIALS & DESIGN, 2017, 卷号: 124, 页码: 100-107
作者:
Zhao Wenyue
;
Li Wei
;
Sun Zhimei
;
Gong Shengkai
;
Vitos Levente
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  |  
浏览/下载:1/0
  |  
提交时间:2019/12/30
Superalloys
Solid solution
Stacking fault energy
Twinning
Ab initio calculations
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