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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.
收藏
  |  
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
Energy paths of twin-related lattice reorientation in hexagonal metals via ab initio calculations
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2018, 卷号: 34, 期号: 4, 页码: 700-707
作者:
Zhou, G
;
Ye, LH
;
Wang, H
;
Xu, DS
;
Meng, CG
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  |  
浏览/下载:23/0
  |  
提交时间:2018/06/05
Augmented-wave Method
Am30 Magnesium Alloy
Deformation
Mg
Microstructure
Compression
Evolution
Behavior
Az31b
Slip
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
Coexistent three-component and two-component Weyl phonons in TiS, ZrSe, and HfTe
期刊论文
PHYSICAL REVIEW B, 2018, 卷号: 97, 期号: 5, 页码: -
作者:
Li, JX
;
Xie, Q
;
Ullah, S
;
Li, RH
;
Ma, H
收藏
  |  
浏览/下载:32/0
  |  
提交时间:2018/06/05
Topological Dirac Semimetal
Initio Molecular-dynamics
Augmented-wave Method
Fermi Arcs
Wannier Functions
Electron-gas
Line-nodes
Wc Type
System
Surface
Colossal X-Ray-Induced Persistent Photoconductivity in Current-Perpendicular-to-Plane Ferroelectric/Semiconductor Junctions
期刊论文
ADVANCED FUNCTIONAL MATERIALS, 2018, 卷号: 28, 期号: 6, 页码: -
作者:
Hu, WJ
;
Paudel, TR
;
Lopatin, S
;
Wang, ZH
;
Ma, H
收藏
  |  
浏览/下载:169/0
  |  
提交时间:2018/06/05
Ferroelectric Tunnel-junctions
Charge-ordered Manganites
Augmented-wave Method
Bifeo3 Thin-films
Oxygen Vacancy
Relaxation
Electroresistance
Semiconductors
Zn0.3cd0.7se
Percolation
Tunable metal-insulator transition, Rashba effect and Weyl Fermions in a relativistic charge-ordered ferroelectric oxide
期刊论文
NATURE COMMUNICATIONS, 2018, 卷号: 9, 页码: -
作者:
He, JG
;
Di Sante, D
;
Li, RH
;
Chen, XQ
;
Rondinelli, JM
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2018/06/05
Augmented-wave Method
Wannier Functions
States
Bulk
Semiconductors
Perovskites
Temperature
Ag2bio3
Plane
Bands
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
Role of the X and n factors in ion-irradiation induced phase transformations of M(n+1)AX(n) phases
期刊论文
ACTA MATERIALIA, 2018, 卷号: 144, 页码: 432-446
作者:
Wang, CX
;
Yang, TF
;
Tracy, CL
;
Xiao, JR
;
Liu, SS
收藏
  |  
浏览/下载:33/0
  |  
提交时间:2018/06/05
Augmented-wave Method
Max Phases
Structural Transitions
Electronic-structure
Damage Evolution
Ti3alc2
Ti2alc
Ti3sic2
Ceramics
Ti4aln3
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:
Sun, XY
;
Han, P
;
Li, B
;
Zhao, Z
;
Zhao, Z (reprint author), Shenyang Normal Univ, Inst Catalysis Energy & Environm, Coll Chem & Chem Engn, Shenyang 110034, Liaoning, Peoples R China.
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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