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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.
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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
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:44/0
  |  
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
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.
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浏览/下载:33/0
  |  
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
Room-Temperature Bound Exciton with Long Lifetime in Monolayer GaN
期刊论文
ACS PHOTONICS, 2018, 卷号: 5, 期号: 10, 页码: 4081-4088
作者:
Lu, Hongliang
;
Zhu, Heyuan
;
Peng, Bo
;
Zhang, Hao
;
Shao, Hezhu
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  |  
浏览/下载:76/0
  |  
提交时间:2018/12/04
1st Principles Calculations
Ab-initio Calculation
Energy
Semiconductors
Excitations
Insulators
Absorption
Spectra
Room-Temperature Bound Exciton with Long Lifetime in Monolayer GaN
期刊论文
ACS PHOTONICS, 2018, 卷号: 5, 期号: 10, 页码: 4081-4088
作者:
Zhang, Hao
;
Peng, Bo
;
Shao, Hezhu
;
Xu, Ke
;
Ni, Gang
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浏览/下载:41/0
  |  
提交时间:2018/12/04
1st Principles Calculations
Ab-initio Calculation
Energy
Semiconductors
Excitations
Insulators
Absorption
Spectra
Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials
其他
2011-02-01
Miao, Naihua
;
Sa, Baisheng
;
Zhou, Jian
;
Sun, Zhimei
;
周健
;
孙志梅
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浏览/下载:5/0
  |  
提交时间:2015/07/22
DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
ELASTIC-CONSTANTS
MECHANICAL-PROPERTIES
SUPERHARD MATERIALS
DEBYE TEMPERATURE
SINGLE-CRYSTAL
1ST PRINCIPLES
HEAT-CAPACITY
Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory
期刊论文
Journal of Physical Chemistry B, 2008, 卷号: 112, 期号: 44, 页码: 13898-13905
C. Lu
;
X. Y. Kuang
;
Q. S. Zhu
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  |  
浏览/下载:21/0
  |  
提交时间:2012/04/13
b1-b2 phase-transition
1st-principles calculations
electronic-structure
high-temperatures
1st principles
bulk modulus
nacl
crystals
halides
energy
First-principles study of shear deformation in TiAl and Ti3Al
期刊论文
Intermetallics, 2007, 卷号: 15, 期号: 3, 页码: 428-435
Y. L. Liu
;
L. M. Liu
;
S. Q. Wang
;
H. Q. Ye
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  |  
浏览/下载:20/0
  |  
提交时间:2012/04/13
multiphase intermetallics
plastic deformation mechanisms
Ab initio
calculations
phase stability prediction
aero-engine components
stacking-fault energies
phase-transformation
alloying elements
dislocation nucleation
electronic-structure
elastic-constants
room-temperature
tensile-strength
1st principles
al
Adhesion and bonding of the Al/TiC interface
期刊论文
Surface Science, 2004, 卷号: 550, 期号: 1-3, 页码: 46-56
L. M. Liu
;
S. Q. Wang
;
H. Q. Ye
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浏览/下载:30/0
  |  
提交时间:2012/04/14
density functional calculations
adhesion
carbides
coatings
wetting
metal-ceramic interfaces
surface energies
first-principles
molten
aluminum
phase-formation
1st principles
al
wettability
oxide
semiconductors
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