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| 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
作者: S. E. Kulkova; A. V. Bakulin; Q. M. Hu; R. Yang
  收藏 | 浏览/下载：146/0 | 提交时间：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 |
| Elastic and electronic properties of Ce2O3 from first principles 期刊论文
Journal of Alloys and Compounds, 2013, 卷号: 551, 页码: 672-676
作者: Z. W. Niu; Y. Cheng; X. R. Chen; K. Xu; G. F. Ji
收藏 | 浏览/下载：143/0 | 提交时间：2013/12/24
Elastic Properties Electronic Structures Ce2o3 Density Functional Theory Density-functional-theory Total-energy Calculations Molecular-dynamics Crystal-structure Cerium Oxide Plane-wave Constants Surfaces Ceo2 |
| First principles investigations on elastic and electronic properties of BaHfN2 under pressure 期刊论文
Journal of Alloys and Compounds, 2012, 卷号: 526, 页码: 74-78
作者: P. Wang; Y. Cheng; X. H. Zhu; X. R. Chen; G. F. Ji
收藏 | 浏览/下载：117/0 | 提交时间：2013/02/05
Density Functional Theory Elastic Properties Electronic Structures High Pressure Bahfn2 Transition-metal Nitrides Ternary Nitrides Growing Class Thin-films Chemistry Constants Temperature Accurate Energy State |
| Oxygen Bridges between NiO Nanosheets and Graphene for Improvement of Lithium Storage 期刊论文
Acs Nano, 2012, 卷号: 6, 期号: 4, 页码: 3214-3223
作者: G. M. Zhou; D. W. Wang; L. C. Yin; N. Li; F. Li; H. M. Cheng
收藏 | 浏览/下载：149/0 | 提交时间：2013/02/05
Graphene Nio Nanosheets Oxygen Bridge Oxygen Functional Groups Density Functional Theory Lithium Ion Batteries Li-ion Batteries Negative-electrode Materials Augmented-wave Method Minimum Energy Paths Elastic Band Method Anode Material Nanostructured Materials Reversible Capacity Cyclic Performance Saddle-points |
| Shear stability of metallic glasses 期刊论文
International Journal of Plasticity, 2011, 卷号: 27, 期号: 4, 页码: 560-575
作者: F. F. Wu; W. Zheng; S. D. Wu; Z. F. Zhang; J. Shen
Adobe PDF(1972Kb) | 收藏 | 浏览/下载：113/0 | 提交时间：2012/04/13
Metallic Glass Size Effect Elastic Energy Density Mechanical Properties Cryogenic Temperatures Intrinsic Plasticity Superhigh Strength Tensile Ductility Amorphous-alloys Forming Ability Fracture Size Deformation Band |
| Static equation of state of bcc iron 期刊论文
Physical Review B, 2010, 卷号: 82, 期号: 13
作者: H. L. Zhang; S. Lu; M. P. J. Punkkinen; Q. M. Hu; B. Johansson; L. Vitos
Adobe PDF(357Kb) | 收藏 | 浏览/下载：79/0 | 提交时间：2012/04/13
Generalized-gradient-approximation Total-energy Calculations Density-functional Approximations Initio Molecular-dynamics Magnetic Phase-stability Augmented-wave Method Ab-initio Elastic-constants Electron-gas Ultrasoft Pseudopotentials |
| First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond 期刊论文
Communications in Theoretical Physics, 2009, 卷号: 51, 期号: 6, 页码: 1129-1134
作者: Z. J. Fu; G. F. Ji; X. R. Chen; Q. Q. Gou
Adobe PDF(446Kb) | 收藏 | 浏览/下载：90/0 | 提交时间：2012/04/13
Density Functional Theory Elastic Constants Thermodynamic Properties Diamond Ab-initio Calculations Vibrational Frequencies High-pressure Bulk Modulus Temperature Constants Exchange Accurate Energy Phase |
| Structural and thermodynamic properties of wurtzitic boron nitride from first-principle calculations 期刊论文
Communications in Theoretical Physics, 2007, 卷号: 48, 期号: 5, 页码: 925-929
作者: B. R. Yu; Z. Y. Zeng; H. Z. Guo; X. R. Chen
收藏 | 浏览/下载：74/0 | 提交时间：2012/04/13
Density Functional Theory Thermodynamic Properties W-bn Total-energy Calculations Molecular-dynamics Elastic-constants Phase-stability Bn State Pressure Equation Solids Gpa |
