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Nanshan University3. State Key Laboratory of High Performance and Complex Manufacturing, Central South University摘 要:We present a systematic first-principles...Formation of coherent, core-shelled nano-particles in dilute Al-Sc-Zr alloys from the first-principlesChaomin Zhang1,2,Yong Jiang1,2,3,Fuhua Cao1,Tao Hu1,3,Yiren Wang1,Dengfeng Yin1,21. Key......
kinds of models are constructed to account for the mechanism of the transition metal-doped spinel LiMn2O4 based on the first-principles, but most are focused on the correlation between the total energy... intercalation compound LixMn2O4(x=0, 1, 2)[J]. Electro- chimica Acta, 2001, 46: 1151-1159. [4] SHI Si-qi, WANG Ding-sheng, MENG Sheng, et al. First-principles studies of cation-doped spinel LiMn2O4......
First-principles study on structural stability of 3d transition metal alloying magnesium hydride ZHOU Dian-wu(周惦武), PENG Ping(彭 平), LIU Jin-shui(刘金水), CHEN Lü(陈 律), HU Yan-jun(胡艳军...; Abstract: A first-principles plane-wave pseudopotential method based......
First-Principles Study of the Influence of Lattice Misfit on the Behavior and the Ductility Effect of Hafnium in Ni-Ni3Al SystemYuxi Wu1,Jia Guo1,Jieshan Hou2,Wanglin Zhang1,Renzhong Huang3,Xianguo...:Two Ni/Ni3Al-interface-contained cluster models with/without lattice misfit are studied by first-principles method to clarify the debates about......
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......
Effect of Zr, Hf, and Sn Additives on Elastic Properties of α2-Ti3Al Phase by First-principles Calculations张超彦1,侯华1,ZHAO Yuhong1,YANG Xiaomin1,HAN Peide21. College of Materials Science and Engineering, North University of China2. College of Materials Science and Engineering, Taiyuan University of Technology摘 要:First-principles calculations within......
Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation toleranceWeiliang Chen1,2,Xueyong Ding1,Yuchao... to theoretically derive the defect formation enthalpies of HEAs. Here, using first-principles calculations within the density functional theory(DFT) in combination of special quasi-random structure......
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......