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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
作者:  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.
收藏  |  浏览/下载：152/0  |  提交时间：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  
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
作者:  Y. H. Zhang;  J. M. Wang;  B. Liu;  J. Y. Wang;  H. B. Zhang
收藏  |  浏览/下载：118/0  |  提交时间：2015/01/14
Generalized Gradient Approximation  Transition-metal Carbides  Minimum  Energy Paths  Elastic Band Method  Saddle-points  Diffusion  Dynamics  Carbon  Pseudopotentials  Irradiation  
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
作者:  L. J. Zhang;  J. Zhou;  J. Li;  G. Liu;  X. Lin;  B. H. Mao;  R. D. Liu;  S. Zhang;  J. Q. Wang
收藏  |  浏览/下载：130/0  |  提交时间：2015/01/14
Visible-light Photocatalysis  Generalized Gradient Approximation  Total-energy Calculations  Wave Basis-set  Doped Tio2  Titanium-dioxide  Absorption  Anatase  Oxide  Nanoparticles  
Structural, electronic properties of ScMn2 alloy and its hydride from first-principles calculations 期刊论文
Optoelectronics and Advanced Materials-Rapid Communications, 2013, 卷号: 7, 期号: 7-8, 页码: 611-617
作者:  X. M. Du;  P. Ma;  E. D. Wu
收藏  |  浏览/下载：165/0  |  提交时间：2013/12/24
Scmn2 Alloy  Hydride  Electronic Structure  First-principles  Calculations  Generalized Gradient Approximation  Hydrogen Absorbing Properties  Brillouin-zone Integrations  Phase  Storage  Ni  
The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization 期刊论文
Aip Advances, 2012, 卷号: 2, 期号: 3
作者:  N. Li;  K. L. Yao
收藏  |  浏览/下载：103/0  |  提交时间：2013/02/05
Generalized Gradient Approximation  Visible-light  Photocatalytic  Activity  Codoped Srtio3  Absorption  Nitrogen  Water  Metal  
Double layers of H-2 adsorption on an AlN sheet induced by electric field 期刊论文
Journal of Nanoparticle Research, 2012, 卷号: 14, 期号: 11
作者:  W. J. Yang;  R. Z. Huang;  L. Liu;  L. F. Wang;  R. J. Zhang;  Y. X. Zheng;  Y. M. Wang
收藏  |  浏览/下载：114/0  |  提交时间：2013/02/05
Hydrogen Storage  Electric Field Polarization  Molecule Adsorption  Diffusion Barrier  Generalized Gradient Approximation  Hydrogen-storage Materials  Aluminum  Hydrides  Molecules  Energy  Efficient  Binding  Points  Solids  
Effect of carbon/hydrogen species incorporation on electronic structure of anatase-TiO(2) 期刊论文
Journal of Applied Physics, 2011, 卷号: 110, 期号: 7
作者:  N. Li;  K. L. Yao;  L. Li;  Z. Y. Sun;  G. Y. Gao;  L. Zhu
Adobe PDF(1433Kb)  |  收藏  |  浏览/下载：151/0  |  提交时间：2012/04/13
Generalized Gradient Approximation  Visible-light Photocatalysis  Doped  Tio2  
Structural, elastic properties and pressure-induced phase transition of 'half-Heusler' alloy CoVSb 期刊论文
Journal of Alloys and Compounds, 2011, 卷号: 509, 期号: 5, 页码: 2611-2616
作者:  B. Kong;  X. R. Chen;  J. X. Yu;  C. L. Cai
Adobe PDF(444Kb)  |  收藏  |  浏览/下载：93/0  |  提交时间：2012/04/13
Covsb  Elastic Properties  Pressure-induced Phase Transition  Generalized Gradient Approximation  Electronic-structure  Metallic Ferromagnet  Physical-properties  Room-temperature  Thin-films  Crystals  Magnetoresistance  Semiconductor  Instabilities  Constants  
Structural, mechanical, thermodynamics properties and phase transition of FeVSb 期刊论文
Physica B-Condensed Matter, 2011, 卷号: 406, 期号: 15-16, 页码: 3003-3010
作者:  B. Kong;  B. Zhu;  Y. Cheng;  L. Zhang;  Q. X. Zeng;  X. W. Sun
Adobe PDF(291Kb)  |  收藏  |  浏览/下载：151/0  |  提交时间：2012/04/13
Fevsb  Mechanical Properties  Thermodynamics Properties  Phase  Transition  Generalized Gradient Approximation  Semi-heusler Compounds  Ab-initio Calculations  Electronic-structure  Elastic-constants  Thermoelectric-materials  Transport-properties  Crystals  Pressure  Gap  Instabilities  
Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic Au(n)Pd (n=1-9) clusters 期刊论文
Molecular Physics, 2011, 卷号: 109, 期号: 11, 页码: 1485-1494
作者:  M. Ai-Jie;  K. Xiao-Yu;  C. Gang;  Z. Ya-Ru;  L. Yan-Fang;  L. Peng;  Z. Chi
Adobe PDF(1380Kb)  |  收藏  |  浏览/下载：91/0  |  提交时间：2012/04/13
Neutral And Anionic Au(n)Pd Clusters  Geometrical Configuration  Density  Function Method  Generalized Gradient Approximation  Photoelectron-spectroscopy  Palladium Clusters  Gold Nanoclusters  Metal-clusters  Exchange  Nanoparticles  Molecules  Chemistry  Au-n(-)