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| Structures and absorption spectra of sulfur cluster S(9) via first-principles calculations 期刊论文
Physica B-Condensed Matter, 2010, 卷号: 405, 期号: 1, 页码: 148-152
作者: J. Q. Lan; X. R. Chen; Y. L. Bai; J. Zhu
 Adobe PDF(333Kb) |  收藏 | 浏览/下载：117/0 | 提交时间：2012/04/13
Density-functional Theory Langevin Molecular Dynamics Annealing Technique Sulfur Clusters Local-density Approximation Electron-gas Ab-initio Ci Method Time Pseudopotentials Spectroscopy Molecules |
| Effects of alloying Re and Ru in the edge-dislocation core of the Ni/Ni3Al interface 期刊论文
CHINESE PHYSICS B, 2009, 卷号: 18, 期号: 9, 页码: 3928-3933
作者: Wang Cong; Wang Chong-Yu
收藏 | 浏览/下载：62/0 | 提交时间：2021/02/02
nickel alloys dislocation-structure ab initio electron theory |
| First-principles study of vacancy formation and migration in clean and Re-doped gamma '-Ni(3)Al 期刊论文
Acta Materialia, 2009, 卷号: 57, 期号: 1, 页码: 224-231
作者: X. Zhang; C. Y. Wang
Adobe PDF(386Kb) | 收藏 | 浏览/下载：82/0 | 提交时间：2012/04/13
Nickel Alloys Bulk Diffusion Vacancies Ab Initio Electron Theory Augmented-wave Method Molecular-dynamics Order Relaxation Self-diffusion Ni3al Defect Energies Mechanism Kinetics Points |
| Effects of alloying Re and Ru in the edge-dislocation core of the Ni/Ni(3)Al interface 期刊论文
Chinese Physics B, 2009, 卷号: 18, 期号: 9, 页码: 3928-3933
作者: C. Wang; C. Y. Wang
Adobe PDF(838Kb) | 收藏 | 浏览/下载：106/0 | 提交时间：2012/04/13
Nickel Alloys Dislocation-structure Ab Initio Electron Theory Single-crystal Superalloys Molecular-dynamics Simulations Nickel-base Superalloy Gamma/gamma' Interface Lattice Theory Gamma'-phase Ni 1st-principles Energy Ni3al |
| Studies of the EPR g-shift of Cr(CN)(6) (3-) clusters due to crystal-field and charge-transfer mechanisms 期刊论文
Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences, 2007, 卷号: 62, 期号: 3-4, 页码: 218-220
作者: X. X. Wu; W. L. Feng; W. Fang; W. C. Zheng
收藏 | 浏览/下载：77/0 | 提交时间：2012/04/13
Electron Paramagnetic Resonance Crystal- And ligAnd-field Theory Charge-transfer Mechanism Cr3++ [Cr(Cn)(6)](3-) Atomic Screening Constants Hexacyanometalate Complexes Spectroscopic Properties Scf Functions Ligand-field Ab-initio Ions Cr(Cn)(6)(3-) |
| Intermolecular interaction potentials of the methane dimer from the local density approximation 期刊论文
Physical Review A, 2004, 卷号: 69, 期号: 3
作者: X. R. Chen; Y. L. Bai; J. Zhu; X. D. Yang
收藏 | 浏览/下载：119/0 | 提交时间：2012/04/14
Ab-initio Calculations Der-waals Complexes Perturbation-theory Correlation-energy Electron-gas Moller-plesset Surface Pseudopotentials Carbon Forces |
| Bonding characteristics of micro-alloyed B2NiAl in relation to site occupancies and phase stability 期刊论文
Acta Materialia, 2003, 卷号: 51, 期号: 18, 页码: 5545-5554
作者: Y. L. Hao; R. Yang; Q. M. Hu; D. Li; Y. Song; M. Niinomi
收藏 | 浏览/下载：88/0 | 提交时间：2012/04/14
Intermetallic Phases (Nickel Aluminides) Lattice Defects (Vacancies) Phase Transformations (Ordering) Ab Initio Electron Theory B2 Intermetallic Compounds Ternary Additions First-principles Defect Structure Nial Alloys Fe Preference Elements Ti Substitution |
