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First-principles study of thermodynamic properties and solubility of aluminum-rare-earth intermetallics 期刊论文
Computational Materials Science, 2014, 卷号: 90, 页码: 56-60
Authors:  X. D. Zhang;  S. Q. Wang
Favorite  |  View/Download:113/0  |  Submit date:2014/07/03
First-principles Calculations  Aluminum-rare-earth Intermetallics  Thermodynamics Properties  Solubility  Al-sc Alloy  Total-energy Calculations  Augmented-wave Method  Ab-initio  Phase Boundaries  Creep-properties  Al(Sc) Alloys  Basis-set  Precipitation  Al3sc  
Computational materials discovery: the case of the W-B system 期刊论文
Acta Crystallographica Section C-Crystal Structure Communications, 2014, 卷号: 70, 页码: 85-U50
Authors:  X. Y. Cheng;  X. Q. Chen;  D. Z. Li;  Y. Y. Li
Favorite  |  View/Download:195/0  |  Submit date:2014/04/18
Computational Materials Discovery  Crystal Structure  Tungsten Borides  Phase Stabilities  Mechanical Properties  Density Functional Theory  Variable-compositional Evolutionary Search  Crystal-structure Prediction  Initio Molecular-dynamics  Total-energy  Calculations  Transition-metal Borides  Augmented-wave Method  Tungsten  Tetraboride  Mechanical-properties  Superhard Materials  Solid-solutions  Single-crystal  
Variable-composition structural optimization and experimental verification of MnB3 and MnB4 期刊论文
Physical Chemistry Chemical Physics, 2014, 卷号: 16, 期号: 30, 页码: 15866-15873
Authors:  H. Y. Niu;  X. Q. Chen;  W. J. Ren;  Q. Zhu;  A. R. Oganov;  D. Z. Li;  Y. Y. Li
Favorite  |  View/Download:135/0  |  Submit date:2015/01/14
Crystal-structure Prediction  Superhard Rhenium Diboride  Total-energy  Calculations  Wave Basis-set  Tungsten Tetraboride  Metal Borides  1st-principles  Search  Boron  Principles  
First-principles study of ground-state properties of U2Mo 期刊论文
Physical Chemistry Chemical Physics, 2014, 卷号: 16, 期号: 48, 页码: 26974-26982
Authors:  X. Wang;  X. Y. Cheng;  Y. T. Zhang;  R. H. Li;  W. W. Xing;  P. C. Zhang;  X. Q. Chen
Favorite  |  View/Download:119/0  |  Submit date:2015/01/14
Brillouin-zone Integrations  Total-energy Calculations  Augmented-wave  Method  Electron-correlation  Elastic-constants  Fission-products  Metallic Fuel  Mo Alloys  Basis-set  Uranium  
The microstructure, stability, and elastic properties of 14H long-period stacking-ordered phase in Mg-Zn-Y alloys: a first-principles study 期刊论文
Journal of Materials Science, 2014, 卷号: 49, 期号: 2, 页码: 737-748
Authors:  S. Y. Ma;  L. M. Liu;  S. Q. Wang
Favorite  |  View/Download:154/0  |  Submit date:2014/02/19
Total-energy Calculations  Wave Basis-set  Mechanical-properties  Magnesium  Strength  System  Faults  
Selective Hydrogenation of Cinnamaldehyde to Cinnamal Alcohol over Platinum/Graphene Catalysts 期刊论文
Chemcatchem, 2014, 卷号: 6, 期号: 11, 页码: 3246-3253
Authors:  X. W. Ji;  X. Y. Niu;  B. Li;  Q. Han;  F. L. Yuan;  F. Zaera;  Y. J. Zhu;  H. G. Fu
Favorite  |  View/Download:121/0  |  Submit date:2015/01/14
Graphene  Heterogeneous Catalysis  Hydrogenation  Platinum  Supported  Catalysts  Reduced Graphene Oxide  Total-energy Calculations  Augmented-wave  Method  Chemoselective Hydrogenation  Alpha  Unsaturated Aldehydes  Beta-unsaturated Aldehydes  Phase Hydrogenation  Supported Platinum  Carbon  Nanotubes  Heterogeneous Catalysis  
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:137/0  |  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  
Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal 期刊论文
Scientific Reports, 2014, 卷号: 4
Authors:  Y. T. Zhou;  Y. B. Xue;  D. Chen;  Y. J. Wang;  B. Zhang;  X. L. Ma
Favorite  |  View/Download:164/0  |  Submit date:2014/07/03
Total-energy Calculations  Augmented-wave Method  Electron-microscopy  Stacking-faults  Fcc Metals  Basis-set  Dislocations  Slip  Inclusions  Nucleation  
Revisit of the relationship between the elastic properties and sound velocities at high pressures 期刊论文
Journal of Applied Physics, 2014, 卷号: 116, 期号: 10
Authors:  C. J. Wang;  S. K. Xiang;  J. B. Gu;  X. Y. Kuang;  Y. Yu;  X. Z. Yan;  H. Y. Chen
Favorite  |  View/Download:118/0  |  Submit date:2015/01/14
Total-energy Calculations  Wave Basis-set  Constants  Tantalum  Rhenium  Gpa  Derivatives  Crystals  Metals  Moduli  
Molecular dynamics simulations of influence of Re on lattice trapping and fracture stress of cracks in Ni 期刊论文
Computational Materials Science, 2014, 卷号: 83, 页码: 196-206
Authors:  Z. G. Liu;  C. Y. Wang;  T. Yu
Favorite  |  View/Download:280/0  |  Submit date:2014/02/19
Fracture  Lattice Trapping  Molecular Dynamics  Ni (Re) Solid Solution  Total-energy Calculations  Wave Basis-set  Brittle-fracture  Hydrogen  Embrittlement  Metals  Propagation  Impurities  Cleavage  Defects  Silicon