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Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 149, 页码: 143-152
Authors:  Wang, HT;  Han, EH;  Wang, HT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
Favorite  |  View/Download:35/0  |  Submit date:2018/06/05
Stress-corrosion Cracking  Generalized-gradient Approximation  Pwr Primary Water  Crevice Corrosion  Oxide-films  Dissociative Adsorption  Electrochemical Noise  Pressurized-water  Aqueous-solutions  Pure Water  
Half-Metallicity in Co-Doped WSe2 Nanoribbons 期刊论文
AMER CHEMICAL SOC, 2017, 卷号: 9, 期号: 44, 页码: 38796-38801
Authors:  Xu, Runzhang;  Liu, Bilu;  Zou, Xiaolong;  Cheng, Hui-Ming;  Zou, XL (reprint author), Tsinghua Univ, Tsinghua Berkeley Shenzhen Inst, Low Dimens Mat & Devices Lab, Shenzhen 518055, Guangdong, Peoples R China.
Favorite  |  View/Download:24/0  |  Submit date:2018/01/10
Half-metal  Transition-metal Dichalcogenides  Doping Spintronics  Density Functional Theory Calculations  
Ab-Initio Study of the Role of Mg2Si and Al2CuMg Phases in Electrochemical Corrosion of Al Alloys 期刊论文
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2015, 卷号: 162, 期号: 9, 页码: C503-C508
Authors:  Qin, Yi-Fa;  Wang, Shao-Qing;  yfqin10s@imr.ac.cn
Favorite  |  View/Download:37/0  |  Submit date:2016/04/21
Adsorption and diffusion of oxygen on gamma-TiAl(001) and (100) surfaces 期刊论文
Computational Materials Science, 2015, 卷号: 97, 页码: 55-63
Authors:  S. E. Kulkova;  A. V. Bakulin;  Q. M. Hu;  R. Yang
Favorite  |  View/Download:222/0  |  Submit date:2015/01/14
Adsorption  Tial Surfaces  Oxygen Diffusion  Electronic Structure  Density-functional Theory  Total-energy Calculations  Titanium-aluminum-alloys  Wave Basis-set  Oxidation Behavior  Ti-al  Initial Oxidation  Elastic-constants  1st-principles  Hydrogen  
Theoretical investigation of the electronic structures and magnetic properties of the bulk and surface (001) of the quaternary Heusler alloy NiCoMnGa 期刊论文
Journal of Magnetism and Magnetic Materials, 2015, 卷号: 378, 页码: 1-6
Authors:  J. M. K.;  Gao Al-zyadi, G. Y.;  Yao, K. L.
Favorite  |  View/Download:105/0  |  Submit date:2015/05/08
Quaternary-heusler Alloy  Half-metal  Electronic Structures  First-principles  Ternary  1st-principles  Spintronics  Systems  Phases  
Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a gamma-TiAl alloy 期刊论文
Journal of Experimental and Theoretical Physics, 2015, 卷号: 120, 期号: 2, 页码: 257-267
Authors:  A. V.;  Kulkova Bakulin, S. E.;  Hu, Q. M.;  Yang, R.
Favorite  |  View/Download:109/0  |  Submit date:2015/05/08
Total-energy Calculations  Wave Basis-set  Titanium Aluminides  Oxidation Behavior  Initial Oxidation  Elastic-constants  Al  Adsorption  Hydrogen  System  
Ab initio investigation of ScMn2-H system 期刊论文
Optoelectronics and Advanced Materials-Rapid Communications, 2014, 卷号: 8, 期号: 3-4, 页码: 292-299
Authors:  X. M. Du;  P. Ma;  W. D. Erdong
Favorite  |  View/Download:105/0  |  Submit date:2014/07/03
Scmn2hx  Hydrogen Site  Stability  Electronic Structure  First-principles Calculations  Hydrogen Absorbing Properties  Brillouin-zone Integrations  Electronic-structure  Deuterium Atoms  Phase  Alloy  Hydrides  Storage  
Structural, electronic and elastic properties of AlFe2B2: First-principles study 期刊论文
Computational Materials Science, 2014, 卷号: 92, 页码: 253-257
Authors:  Y. Cheng;  Z. L. Lv;  X. R. Chen;  L. C. Cai
Favorite  |  View/Download:136/0  |  Submit date:2015/01/14
Electronic Structure  Elastic Properties  First Principles Calculation  Alfe2b2  Population Analysis  Superhard Materials  Doped Feal  Alloys  Behavior  Fracture  Boron  
Surface Structural Reconstruction for Optical Response in Iodine-Modified TiO2 Photocatalyst System 期刊论文
Journal of Physical Chemistry C, 2014, 卷号: 118, 期号: 25, 页码: 13726-13732
Authors:  L. J. Zhang;  J. Zhou;  J. Li;  G. Liu;  X. Lin;  B. H. Mao;  R. D. Liu;  S. Zhang;  J. Q. Wang
Favorite  |  View/Download:135/0  |  Submit date:2015/01/14
Visible-light Photocatalysis  Generalized Gradient Approximation  Total-energy Calculations  Wave Basis-set  Doped Tio2  Titanium-dioxide  Absorption  Anatase  Oxide  Nanoparticles  
Understanding the Behavior of Native Point Defects in ZrC by First-Principles Calculations 期刊论文
Journal of the American Ceramic Society, 2014, 卷号: 97, 期号: 12, 页码: 4024-4030
Authors:  Y. H. Zhang;  J. M. Wang;  B. Liu;  J. Y. Wang;  H. B. Zhang
Favorite  |  View/Download:122/0  |  Submit date:2015/01/14
Generalized Gradient Approximation  Transition-metal Carbides  Minimum  Energy Paths  Elastic Band Method  Saddle-points  Diffusion  Dynamics  Carbon  Pseudopotentials  Irradiation