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; 文献标识码: A First-principles..., China) Abstract: First-principles calculations were performed to investigate the elastic constants, elastic moduli, stacking fault energies, and dislocation dissociations of C15 ZrCr2 Laves phase, based......
First-principles calculations and re-analysis of optical spectra and electron paramagnetic resonance parameters for Yb3+ in YAl3(BO3)4 crystal李邦兴,梁致辉,杨友源Department of Science and Environmental... available in literature.There was reasonable agreement found with the experimental values which lay between the values obtained from the first-principles calculation(g//=4.000 and g⊥=1.391;A//=1032 and A⊥=360......
First-principles calculations and re-analysis of optical spectra and electron paramagnetic resonance parameters for Yb3+ in YAl3(BO3)4 crystal李邦兴,梁致辉,杨友源Department of Science and Environmental... available in literature.There was reasonable agreement found with the experimental values which lay between the values obtained from the first-principles calculation(g//=4.000 and g⊥=1.391;A//=1032 and A⊥=360......
University, Shanghai 200240, China) Abstract: The first-principles method based on projector augmented wave pseudo-potential and generalized gradient approximation was employed to calculate the ground...-Cu random solid solution alloy; special quasirandom structure; elastic property; first-principles 基金项目:国家自然科学基金资助项目(50931003, 50871065)；上海市科委资助项目(09JC1407200, 10DZ2290904) 收稿日期:2011-08-30；修订日期......
] JOANNOPOULOS J D, LUCOVSKY G, CARLSON D E. Electronic and vibrational properties[M]. Berlin: Springer Berlin Heidelberg, 1994: 56-68. [25] JI D P, ZHU Q, WANG S Q. Detailed first-principles studies.... Cohesion in metals: Transition metal alloys[M]. New York: North Holland Press, 1989. [29] WRIGHTA F, FEIBELMAN P J, ATLAS S R. First-principles calculation of the Mg (0001) surface relaxation[J......
evolution of the grain boundary were reviewed, as well as the new technologies for magnet processing and their corresponding micromechanism. First-principles calculations and the experimental investigation of Nd2Fe14B single crystals were also discussed. Key words: NdFeB permanent magnet; rare earth; grain boundary; single crystal; new energy; first-principles calculations NdFeB稀土永磁材料目前占据了超过60%的永磁材料市场份......
. First-principles simulation: Ideas, illustrations and the CASTEP code[J]. Journal of Physics Condensed Matter, 2002, 14(11): 2717-2744. [19] PERDEW J P, WANG Y. Accurate and simple analytic... of Materials Science and Engineering, Hunan University, Changsha 410082, China) Abstract: Using first-principles calculations method based on density functional theory, the microscopic geometric......
Enhancing optical absorption in visible light of ZnO co-doped with europium and promethium by first-principles study through modified Becke and Johnson potential schemeA.G.El Hachimi1,M.L.Ould NE1,A...,Université Mohammed V2. Hassan Ⅱ Academy of Science and Technology摘 要:By using first-principles calculations we studied the electronic, optical and magnetic......
First-principles Study on the Ductility Effect of Zirconium and Its Distinct Behavior from Boron to Restrain Hydrogen-induced Embrittlement in Ni-Ni3Al AlloysYuxi WU and Yuanming WANG 1)Shenyang...:<正>By studying a cluster model containing Ni region(phase),Ni3AI region (phase) and Ni/Ni3AI region (interface) with a first-principles method......
Enhancing optical absorption in visible light of ZnO co-doped with europium and promethium by first-principles study through modified Becke and Johnson potential schemeA.G.El Hachimi1,M.L.Ould NE1,A...,Université Mohammed V2. Hassan Ⅱ Academy of Science and Technology摘 要:By using first-principles calculations we studied the electronic, optical and magnetic......
