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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
Authors:  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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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
Authors:  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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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
Authors:  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.;  Zhao, Z (reprint author), China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China.
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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
Authors:  Sun, XY;  Han, P;  Li, B;  Mao, SJ;  Liu, TF;  Ali, S;  Lian, Z;  Su, DS;  Su, DS (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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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  
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
Authors:  T.;  Wang Hu, J. M.;  Zhang, H.;  Li, Z. J.;  Hu, M. M.;  Wang, X. H.
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Transition-metal Carbides  2-dimensional Titanium Carbide  High  Volumetric Capacitance  Li-ion Batteries  Electronic-properties  Max  Phases  Relative Stability  1st Principles  Ti3alc2  Mxene  
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
Authors:  X. Y.;  Li Cheng, R. H.;  Li, D. Z.;  Li, Y. Y.;  Chen, X. Q.
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Crystal-structure Prediction  High-pressure  1st Principles  Energy  Landscape  Electron Localization  Phase-transition  Single-crystal  Dense Sodium  100 Gpa  Lithium  
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
Authors:  J. P.;  Dai Sun, J. H.;  Song, Y.;  Wang, Y.;  Yang, R.
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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  
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
Authors:  Y. K. Wei;  N. N. Ge;  G. F. Ji;  X. R. Chen;  L. C. Cai;  D. Q. Wei
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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  
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
Authors:  H. M. Huang;  S. J. Luo;  K. L. Yao
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Heusler Alloy  First-principles  Half-metallicity  Slater-pauling Behavior  1st Principles  Electronic-structure  Spin-polarization  Ferrimagnetism  Compound  Ferromagnetism  Spintronics  Prediction  Ga  
The peculiar transport properties in p-n junctions of doped graphene nanoribbons 期刊论文
Journal of Applied Physics, 2011, 卷号: 110, 期号: 1
Authors:  D. H. Zhang;  K. L. Yao;  G. Y. Gao
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Walled Carbon Nanotubes  Electronic-properties  Lithium Absorption  Edge  Ribbons  Conductance  Defects  States