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the Ru-Ni atoms. Key words: γ-Ni/γ′-Ni3Al interface; alloying effect; first-principle calculation; rupture work  ...于Ru与其最近邻Ni原子间强烈的电子相互作用引起的相界区域层间原子价键强度的增强. 关键词:γ-Ni/γ′-Ni3Al相界;合金化效应;第一原理计算;断裂功 中图分类号:TG 132.33 文献标识码:A First-principles calculation on rupture work of Ni/Ni3Al interface......
(3/4): 335-345. [9] MANDA P, PATHAK A, MUKHOPADHYAY A, CHAKKINGAL U, SINGH A K. Ti-5Al-5Mo-5V-3Cr and similar Mo equivalent alloys: First principles calculations and experimental investigations[J..., 58: 1104-1115. [30] 武佳佳, 马万坤, 焦 芬, 覃文庆. Cu,Ni 掺杂FeS2电子结构与光学性质的第一性原理计算[J]. 中国有色金属学报, 2017, 27(3): 605-612. WU Jia-jia, MA Wan-kun, JIAO Fen, QIN Wen-qing. First principle calculation of electronic......
South University Press and Springer-Verlag Berlin Heidelberg 2012 Abstract: By using the first-principle calculations and nonequilibrium Green functions method, the electronic transport properties...: (a) Vb=-0.9 V; (b) Vb=-1.2 V; (c) Vb=-1.3 V 4 Conclusions 1) Using first-principle quantum transport calculations, all the molecular devices display metal transport behavior......
Ignition-proof mechanism of magnesium alloy added with rare earth La from first-principle study张国英,罗志成,张辉,褚冉College of Physical Science and Technoloy,Shenyang Normal University摘 要:The surface segregation of La and its effect on the oxygen adsorption on a Mg(0001)surface for a coverageΘ=0.25 monolayer were performed by using first-principles......
Ignition-proof mechanism of magnesium alloy added with rare earth La from first-principle study张国英,罗志成,张辉,褚冉College of Physical Science and Technoloy,Shenyang Normal University摘 要:The surface segregation of La and its effect on the oxygen adsorption on a Mg(0001)surface for a coverageΘ=0.25 monolayer were performed by using first-principles......
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models of the infinite structures with interesting results. SHERMAN [14], SMRCOK and BENCO [15], WINKLER et al [16-17], and BRIDGEMAN et al [18] used the first principle quantum techniques, based...; Abstract: The bulk electronic structure of kaolinite (001) plane was studied with quantum mechanical calculations. The CASTEP parameterization of ultrasoft......
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of Physics and Electronics, Central South University, Changsha 410083, China)Abstract:Using the first-principles calculations based on density functional theory (DFT), the structure stability... ability of c-ZrO2 crystal.Key words:anion-doping; first-principles calculations; electronic properties; optical properties......
SPECTRAL CALCULATIONS OF HAMILTONIAN FOR A QUANTUM FRACTAL NETWORK柳贵平摘 要:<正>A general formulation for the spectral calculations of the Hamiltonian operator of a Quantum Fractal Network(QFN) is presented. The QFN can be constructed by placing artificial neurons on each site of the fractal lattice. An artificial neuron may consist of a cell......