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| Generalized stacking fault energies of alloys 期刊论文
Journal of Physics-Condensed Matter, 2014, 卷号: 26, 期号: 26
作者: W. Li; S. Lu; Q. M. Hu; S. K. Kwon; B. Johansson; L. Vitos
  收藏 | 浏览/下载：198/0 | 提交时间：2015/01/14
Stacking Fault Energy Random Alloy Ab Initio Molecular-dynamics Simulation Austenitic Stainless-steels Close-packed Metals Nanocrystalline Aluminum Plastic-deformation Fcc Metals Copper Approximation Temperature Nucleation |
| Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface 期刊论文
Journal of Physics-Condensed Matter, 2014, 卷号: 26, 期号: 35
作者: S. Lu; H. L. Zhang; Q. M. Hu; M. P. J. Punkkinen; B. Johansson; L. Vitos
收藏 | 浏览/下载：180/0 | 提交时间：2015/01/14
Ni/cr Interface Interfacial Energy Work Of Separation Ab Initio Ni-cr Alloy Augmented-wave Method Fcc-bcc Boundaries Ab-initio Crystallography Simulation Morphology Metals Misfit Shape |
| First-principles study of fcc-Ag/bcc-Fe interfaces 期刊论文
Physical Review B, 2013, 卷号: 87, 期号: 22
作者: S. Lu; Q. M. Hu; M. P. J. Punkkinen; B. Johansson; L. Vitos
收藏 | 浏览/下载：104/0 | 提交时间：2013/12/24
Peierls-nabarro Model Augmented-wave Method Ab-initio Cr Alloy Misfit Dislocation Silver Surfaces Bcc Boundaries Energies Overlayers Simulation |
| Thermoelastic parameter alpha K-T of sodium chloride at high pressure and high temperature 期刊论文
Journal of Physics and Chemistry of Solids, 2012, 卷号: 73, 期号: 8, 页码: 992-998
作者: X. W. Sun; X. R. Chen; J. Zhu; Q. F. Chen; L. C. Cai; F. Q. Jing
收藏 | 浏览/下载：101/0 | 提交时间：2013/02/05
Inorganic Compounds Ab Initio Calculations High Pressure Thermodynamic Properties Molecular-dynamics Simulation Density-functional Theory Equation-of-state Alkali-halides Thermodynamic Properties Elevated-temperatures Thermal Expansivity Bulk Modulus Ionic Solids Nacl |
| Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2011, 卷号: 36, 期号: 20, 页码: 12939-12949
作者: Dai, J. H.; Song, Y.; Yang, R.
收藏 | 浏览/下载：110/0 | 提交时间：2021/02/02
Magnesium hydride Dehydrogenation Dopant Surface Ab initio simulation |
| Intrinsic mechanisms on enhancement of hydrogen desorption from MgH(2) by (001) surface doping 期刊论文
International Journal of Hydrogen Energy, 2011, 卷号: 36, 期号: 20, 页码: 12939-12949
作者: J. H. Dai; Y. Song; R. Yang
Adobe PDF(1644Kb) | 收藏 | 浏览/下载：115/0 | 提交时间：2012/04/13
Magnesium Hydride Dehydrogenation Dopant Surface Ab Initio Simulation Density-functional Theory Total-energy Calculations Doped Mg(0001) Surface Wave Basis-set Magnesium Hydride Ab-initio Sorption Properties Storage Properties Transition-metals Ni |
| Atomic-scale studies of native point defect and nonstoichiometry in silicon oxynitride 期刊论文
Journal of Physics and Chemistry of Solids, 2009, 卷号: 70, 期号: 6, 页码: 982-988
作者: B. Liu; J. Y. Wang; F. Z. Li; Q. F. Tong; Y. C. Zhou
Adobe PDF(265Kb) | 收藏 | 浏览/下载：110/0 | 提交时间：2012/04/13
Ceramics Defects Ab Initio Calculation Elastic Properties Electronic-structure Optical-properties Perovskite Oxides Lattice-dynamics Nitride Si2n2o Ceramics Crystals Simulation Derivation |
| Stable M(2)AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation 期刊论文
Journal of Physics-Condensed Matter, 2008, 卷号: 20, 期号: 22
作者: J. M. Wang; J. Y. Wang; Y. C. Zhou
Adobe PDF(1685Kb) | 收藏 | 浏览/下载：67/0 | 提交时间：2012/04/13
Ab-initio Calculations Ti3sic2 Thin-films Electronic-structure Elastic Stiffness Al Deposition Cr2alc Simulation Adhesion Solids |
| Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore 期刊论文
Acta Materialia, 2007, 卷号: 55, 期号: 9, 页码: 2949-2957
作者: B. Liu; J. Y. Wang; Y. C. Zhou; T. Liao; F. Z. Li
收藏 | 浏览/下载：114/0 | 提交时间：2012/04/13
Density Functional Theory (Dft) Local Density Approximations (Lda) Electronic Structure Mechanical Properties Thermal Conductivity Ab-initio Oxide Pyrochlores Barrier Coatings Zirconia a(2)b(2)o(7) Simulation Pressure Crystals |
| Concentrated point defects in and order-disorder transition temperature of intermetallic compounds 期刊论文
Physical Review Letters, 2004, 卷号: 92, 期号: 18
作者: Q. M. Hu; R. Yang; Y. L. Hao; D. S. Xu; D. Li
收藏 | 浏览/下载：75/0 | 提交时间：2012/04/14
Atomic Defects Ab-initio Ti-al Simulation Diffusion |
