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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.
收藏  |  浏览/下载：159/0  |  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
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：202/0  |  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
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.;  Zhao, Z (reprint author), China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China.
收藏  |  浏览/下载：133/0  |  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  
Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory 期刊论文
Journal of Physical Chemistry B, 2008, 卷号: 112, 期号: 44, 页码: 13898-13905
作者:  C. Lu;  X. Y. Kuang;  Q. S. Zhu
Adobe PDF(448Kb)  |  收藏  |  浏览/下载：85/0  |  提交时间：2012/04/13
B1-b2 Phase-transition  1st-principles Calculations  Electronic-structure  High-temperatures  1st Principles  Bulk Modulus  Nacl  Crystals  Halides  Energy  
First-principles study of shear deformation in TiAl and Ti3Al 期刊论文
Intermetallics, 2007, 卷号: 15, 期号: 3, 页码: 428-435
作者:  Y. L. Liu;  L. M. Liu;  S. Q. Wang;  H. Q. Ye
收藏  |  浏览/下载：109/0  |  提交时间：2012/04/13
Multiphase Intermetallics  Plastic Deformation Mechanisms  Ab Initio  Calculations  Phase Stability Prediction  Aero-engine Components  Stacking-fault Energies  Phase-transformation  Alloying Elements  Dislocation Nucleation  Electronic-structure  Elastic-constants  Room-temperature  Tensile-strength  1st Principles  Al  
Adhesion and bonding of the Al/TiC interface 期刊论文
Surface Science, 2004, 卷号: 550, 期号: 1-3, 页码: 46-56
作者:  L. M. Liu;  S. Q. Wang;  H. Q. Ye
收藏  |  浏览/下载：88/0  |  提交时间：2012/04/14
Density Functional Calculations  Adhesion  Carbides  Coatings  Wetting  Metal-ceramic Interfaces  Surface Energies  First-principles  Molten  Aluminum  Phase-formation  1st Principles  Al  Wettability  Oxide  Semiconductors