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科研机构
金属研究所 [67]
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期刊论文 [67]
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2018 [11]
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Internal Polarization Modulation in Bi2MoO6 for Photocatalytic Performance Enhancement under Visible-Light Illumination
期刊论文
CHEMSUSCHEM, 2018, 卷号: 11, 期号: 9, 页码: 1521-1532
作者:
Chen, Y
;
Yang, WY
;
Gao, S
;
Zhu, LG
;
Sun, CX
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2018/06/05
Total-energy Calculations
Wave Basis-set
Heterogeneous Photocatalysis
Hydrothermal Synthesis
Controllable Synthesis
Carrier Separation
Electric-field
Water
Degradation
Tio2
Atomic-scale observation and analysis of chemical ordering in M3B2 and M5B3 borides
期刊论文
ACTA MATERIALIA, 2018, 卷号: 149, 页码: 274-284
作者:
Hu, XB
;
Niu, HY
;
Ma, XL
;
Oganov, AR
;
Fisher, CAJ
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  |  
浏览/下载:36/0
  |  
提交时间:2018/06/05
Crystal-structure Prediction
Total-energy Calculations
Nickel-base Superalloys
Ni-based Superalloy
X-ray Spectroscopy
Wave Basis-set
Probe Tomography
Polycrystalline Superalloy
Grain-boundary
Resolution
Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study
期刊论文
JOURNAL OF MATERIALS SCIENCE, 2018, 卷号: 53, 期号: 10, 页码: 7493-7505
作者:
Wang, WY
;
Zhang, Y
;
Li, JS
;
Zou, CX
;
Tang, B
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  |  
浏览/下载:28/0
  |  
提交时间:2018/06/05
Beta-titanium Alloy
Total-energy Calculations
Close-packed Metals
Wave Basis-set
Deformation Mechanism
Electronic-structures
Phase-stability
Lattice Misfit
Alpha
Mg
On the abnormal fast diffusion of solute atoms in alpha-Ti: A first-principles investigation
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 卷号: 740, 页码: 156-166
作者:
Zhang, LJ
;
Chen, ZY
;
Hu, QM
;
Yang, R
;
Hu, QM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.
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  |  
浏览/下载:44/0
  |  
提交时间:2018/06/05
Grain-boundary Segregation
Austenitic Stainless-steel
Total-energy Calculations
Augmented-wave Method
Elastic Band Method
Alloying Elements
Self-diffusion
Impurity Diffusion
1st Principles
Saddle-points
Direct Determination of Atomic Structure and Magnetic Coupling of Magnetite Twin Boundaries
期刊论文
ACS NANO, 2018, 卷号: 12, 期号: 3, 页码: 2662-2668
作者:
Chen, CL
;
Li, HP
;
Seki, T
;
Yin, DL
;
Sanchez-Santolino, G
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2018/06/05
Transmission Electron-microscopy
Differential Phase-contrast
Perovskite Manganite Films
Total-energy Calculations
Wave Basis-set
Resolution
Field
Anisotropy
Defects
First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal
期刊论文
CHEMICAL PHYSICS LETTERS, 2018, 卷号: 694, 页码: 65-69
作者:
Xue, YB
;
Wang, WY
;
Guo, Y
;
Guo, Y (reprint author), Anyang Inst Technol, Dept Chem & Environm Engn, Anyang 455000, Peoples R China.
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  |  
浏览/下载:40/0
  |  
提交时间:2018/06/05
Total-energy Calculations
Augmented-wave Method
Doped Basno3
Ab-initio
Barium Stannate
1st Principles
Thin-films
Basis-set
Perovskite
Ceramics
Photoinduced reversible lattice expansion in W-doped TiO2 through the change of its electronic structure
期刊论文
APPLIED PHYSICS LETTERS, 2018, 卷号: 112, 期号: 6, 页码: -
作者:
Feng, F
;
Yang, WY
;
Gao, S
;
Zhu, LG
;
Li, Q
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2018/06/05
Total-energy Calculations
Effective Ionic-radii
Wave Basis-set
Nanotube Arrays
Actuators
Nitrogen
Photochromism
Performance
Oxidation
Dynamics
Mapping deformation mechanisms in lamellar titanium aluminide
期刊论文
ACTA MATERIALIA, 2018, 卷号: 144, 页码: 835-843
作者:
Ji, ZW
;
Lu, S
;
Hu, QM
;
Kim, D
;
Yang, R
收藏
  |  
浏览/下载:163/0
  |  
提交时间:2018/06/05
Polysynthetically Twinned Crystals
Ordered Intermetallic Alloys
Total-energy Calculations
Stacking-fault Energies
Augmented-wave Method
Single-crystals
Temperature-dependence
Plastic-deformation
Yield-stress
Tial Alloys
Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation tolerance
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2018, 卷号: 34, 期号: 2, 页码: 355-364
作者:
Chen, WL
;
Ding, XY
;
Feng, YC
;
Liu, XJ
;
Liu, K
收藏
  |  
浏览/下载:33/0
  |  
提交时间:2018/06/05
Total-energy Calculations
Solid-solution Alloys
Augmented-wave Method
Mechanical-properties
Single-phase
Multiprincipal Elements
Compressive Properties
Multicomponent Alloys
Wear-resistance
Basis-set
Tunable Catalytic Performance of Single Pt Atom on Doped Graphene in Direct Dehydrogenation of Propane by Rational Doping: A Density Functional Theory Study
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 3, 页码: 1570-1576
作者:
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2018/06/05
h Bond Activation
Nanostructured Carbon Catalysts
Total-energy Calculations
Augmented-wave Method
Heterogeneous Catalysis
1st Principles
Basis-set
Platinum
Reactivity
Surfaces
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