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| 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
作者: Z. G. Liu; C. Y. Wang; T. Yu
  收藏 | 浏览/下载：127/0 | 提交时间：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 |
| 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
作者: S. Y. Ma; L. M. Liu; S. Q. Wang
收藏 | 浏览/下载：134/0 | 提交时间：2014/02/19
Total-energy Calculations Wave Basis-set Mechanical-properties Magnesium Strength System Faults |
| The effect of electron localization on the electronic structure and migration barrier of oxygen vacancies in rutile 期刊论文
Journal of Physics-Condensed Matter, 2014, 卷号: 26, 期号: 5
作者: L. G. Zhu; Q. M. Hu; R. Yang
收藏 | 浏览/下载：140/0 | 提交时间：2014/03/14
Dft Plus u Bandgap State Diffusion Total-energy Calculations Wave Basis-set Tio2 Dynamics Anatase Metals Oxide Bulk |
| 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
作者: X. Y. Cheng; X. Q. Chen; D. Z. Li; Y. Y. Li
收藏 | 浏览/下载：194/0 | 提交时间：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 |
| The first principles studies on the reaction pathway of the oxidative dehydrogenation of ethane on the undoped and doped carbon catalyst 期刊论文
Journal of Materials Chemistry A, 2014, 卷号: 2, 期号: 15, 页码: 5287-5294
作者: S. J. Mao; B. Li; D. S. Su
收藏 | 浏览/下载：117/0 | 提交时间：2014/07/03
Density-functional Theory Vanadium-oxide Catalysts Total-energy Calculations Augmented-wave Method Selective Oxidation Basis-set N-butane Nanotubes Propane Surface |
| 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
作者: X. D. Zhang; S. Q. Wang
收藏 | 浏览/下载：182/0 | 提交时间：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 |
| Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal 期刊论文
Scientific Reports, 2014, 卷号: 4
作者: Y. T. Zhou; Y. B. Xue; D. Chen; Y. J. Wang; B. Zhang; X. L. Ma
收藏 | 浏览/下载：192/0 | 提交时间：2014/07/03
Total-energy Calculations Augmented-wave Method Electron-microscopy Stacking-faults Fcc Metals Basis-set Dislocations Slip Inclusions Nucleation |
| 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
作者: H. Y. Niu; X. Q. Chen; W. J. Ren; Q. Zhu; A. R. Oganov; D. Z. Li; Y. Y. Li
收藏 | 浏览/下载：115/0 | 提交时间：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 studies of hydrogen behavior interacting with oxygen-enriched nanostructured particles in the ODS steels 期刊论文
International Journal of Hydrogen Energy, 2014, 卷号: 39, 期号: 32, 页码: 18506-18519
作者: W. W. Xing; X. Q. Chen; P. T. Liu; X. Wang; P. C. Zhang; D. Z. Li; Y. Y. Li
收藏 | 浏览/下载：117/0 | 提交时间：2015/01/14
Ods Steels Nanocluster Oxygen-vacancy Hydrogen Cluster First-principles Calculation Dispersion-strengthened Steels Enhanced Localized Plasticity Brillouin-zone Integrations Initio Molecular-dynamics Total-energy Calculations Augmented-wave Method Oxide Particles Ferritic Alloys Electronic-structure Delayed-fracture |
| Unified mechanism for hydrogen trapping at metal vacancies 期刊论文
International Journal of Hydrogen Energy, 2014, 卷号: 39, 期号: 21, 页码: 11321-11327
作者: W. W. Xing; X. Q. Chen; Q. Xie; G. Lu; D. Z. Li; Y. Y. Li
收藏 | 浏览/下载：120/0 | 提交时间：2015/01/14
Hydrogen-vacancy Interaction Transition Metals Hydrogen Clusters Vacancy In Metals Charge Transfer Total-energy Calculations Augmented-wave Method Superabundant Vacancies Basis-set Iron Hydride Steels |
