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科研机构
金属研究所 [21]
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期刊论文 [21]
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2018 [4]
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Chemistry,... [3]
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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
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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:40/0
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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: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
Oxidative dehydrogenation reaction of short alkanes on nanostructured carbon catalysts: a computational account
期刊论文
CHEMICAL COMMUNICATIONS, 2018, 卷号: 54, 期号: 8, 页码: 864-875
作者:
Sun, XY
;
Han, P
;
Li, B
;
Mao, SJ
;
Liu, TF
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  |  
浏览/下载:24/0
  |  
提交时间:2018/06/05
h Bond Activation
Initio Molecular-dynamics
Density-functional Theory
Vanadium-oxide Catalysts
Metal-free Catalysts
Nitric-acid
Mediated Catalysis
Oxygen-adsorption
Styrene Synthesis
1st Principles
Stable compositions and structures in the Na-Bi system
期刊论文
Physical Chemistry Chemical Physics, 2015, 卷号: 17, 期号: 10, 页码: 6933-6947
X. Y.
;
Li Cheng, R. H.
;
Li, D. Z.
;
Li, Y. Y.
;
Chen, X. Q.
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浏览/下载:33/0
  |  
提交时间:2015/05/08
crystal-structure prediction
high-pressure
1st principles
energy
landscape
electron localization
phase-transition
single-crystal
dense sodium
100 gpa
lithium
Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study
期刊论文
Physical Chemistry Chemical Physics, 2015, 卷号: 17, 期号: 15, 页码: 9997-10003
T.
;
Wang Hu, J. M.
;
Zhang, H.
;
Li, Z. J.
;
Hu, M. M.
;
Wang, X. H.
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浏览/下载:26/0
  |  
提交时间:2015/05/08
transition-metal carbides
2-dimensional titanium carbide
high
volumetric capacitance
li-ion batteries
electronic-properties
max
phases
relative stability
1st principles
ti3alc2
mxene
Pressure induced metallization of SiH4(H-2)(2) via first-principles calculations
期刊论文
Computational Materials Science, 2014, 卷号: 88, 页码: 116-123
Y. K. Wei
;
N. N. Ge
;
G. F. Ji
;
X. R. Chen
;
L. C. Cai
;
D. Q. Wei
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2014/07/03
Structure
X-ray diffraction data
Phonon dispersion curves
Band
structures
Metallization mechanism
1st principles
electronic-properties
molecular-hydrogen
phase-stability
superconductivity
gpa
temperature
crystal
methane
silane
Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation
期刊论文
Acs Applied Materials & Interfaces, 2014, 卷号: 6, 期号: 23, 页码: 20738-20751
J. P.
;
Dai Sun, J. H.
;
Song, Y.
;
Wang, Y.
;
Yang, R.
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  |  
浏览/下载:28/0
  |  
提交时间:2015/05/08
hydroxyapatite
HA/Ti interface
work of adhesion
first-principles
density-functional theory
aligned crystal domains
molecular-dynamics
ab-initio
01(1)over-bar0 surfaces
doped hydroxyapatite
1st
principles
coatings
energy
adsorption
First-principles study of half-metallic properties of the Heusler alloy Ti2CoGe
期刊论文
Journal of Magnetism and Magnetic Materials, 2012, 卷号: 324, 期号: 16, 页码: 2560-2564
H. M. Huang
;
S. J. Luo
;
K. L. Yao
收藏
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浏览/下载:12/0
  |  
提交时间:2013/02/05
Heusler alloy
First-principles
Half-metallicity
slater-pauling behavior
1st principles
electronic-structure
spin-polarization
ferrimagnetism
compound
ferromagnetism
spintronics
prediction
ga
Molecular dynamics study of the melting curve of NiTi alloy under pressure
期刊论文
Journal of Applied Physics, 2011, 卷号: 109, 期号: 4
Z. Y. Zeng
;
C. E. Hu
;
L. C. Cai
;
X. R. Chen
;
F. Q. Jing
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浏览/下载:13/0
  |  
提交时间:2012/04/13
elastic-constants
1st principles
earths core
behavior
mo
multilayers
diffraction
transition
tantalum
metals
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