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• 金属研究所 [28]

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• OAI收割 [28]

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• 期刊论文 [28]

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• 2018 [4]
• 2017 [1]
• 2015 [3]
• 2014 [2]
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• Chemistry,... [4]
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浏览/检索结果: 共28条，第1-10条 帮助 限定条件 专题：金属研究所    第一署名单位    第一作者单位    通讯作者单位     条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择提交时间升序提交时间降序发表日期升序发表日期降序题名升序题名降序作者升序作者降序 On the abnormal fast diffusion of solute atoms in alpha-Ti: A first-principles investigation 期刊论文  OAI收割 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   First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal 期刊论文  OAI收割 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.   |  收藏  |  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   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  OAI收割 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   Oxidative dehydrogenation reaction of short alkanes on nanostructured carbon catalysts: a computational account 期刊论文  OAI收割 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   |  收藏  |  浏览/下载：23/0  |  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   A study of stress-induced phase transformation and micromechanical behavior of CuZr-based alloy by in-situ neutron diffraction 期刊论文  OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2017, 卷号: 696, 页码: 1096-1104 Wang, Dongmei; Mu, Juan; Chen, Yan; Qi, Yuming; Wu, Wei; Wang, Yandong; Xu, Haijian; Zhang, Haifeng; An, Ke 收藏  |  浏览/下载：33/0  |  提交时间：2017/08/17 In-situ neutron diffraction technique  Macro mechanical behavior  Stress-induced martensitic transformation  Micromechanical behavior  Stress partitioning   Synthesis of indole and its derivatives in water 期刊论文  OAI收割 Chemistry of Heterocyclic Compounds, 2015, 卷号: 51, 期号: 1, 页码: 4-16 N.; Goyal Gupta, D. 收藏  |  浏览/下载：13/0  |  提交时间：2015/05/08 indole derivatives  synthesis  aqueous media  catalysis  nanoparticle-catalyzed synthesis  microwave-assisted synthesis  electron-deficient olefins  1st total-synthesis  aqueous-media  efficient synthesis  michael addition  green chemistry  organic-synthesis  ionic liquids   Stable compositions and structures in the Na-Bi system 期刊论文  OAI收割 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. 收藏  |  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  OAI收割 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. 收藏  |  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  OAI收割 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  OAI收割 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. 收藏  |  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