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Full-Text Articles in Computational Chemistry
Electronic Structures And Geometries Of Lial, Liang-Gen Wu, Rong-Qin Wu, Li-Juan Chen, Zi-Zhong Zhu, Yong Yang
Electronic Structures And Geometries Of Lial, Liang-Gen Wu, Rong-Qin Wu, Li-Juan Chen, Zi-Zhong Zhu, Yong Yang
Journal of Electrochemistry
LiAl is an important anode material for lithium batteries. Based on the plane_wave method and first_principles pseudopotentials, the electronic and geometric properties of LiAl have been studied. The cohesive energies versus volumes of unit cell, energy band structures, electronic density of states and charge density distributions of LiAl under some important structures are presented. The reason of B32_structure as the ground_state of LiAl crystal has also been elucidated, which is owing to Al_Al atoms in B32_structure form strong diamond_type covalent bonds. The present theoretical ground state structure of LiAl is consistent with the experimental and other theoretical results.
Corrosion Behavior Of Reinforcing Steel In Concrete Subjected To Chloride Contamination By Eis, Rong-Gang Hu, Rong-Gui Du, Chang-Jian Lin
Corrosion Behavior Of Reinforcing Steel In Concrete Subjected To Chloride Contamination By Eis, Rong-Gang Hu, Rong-Gui Du, Chang-Jian Lin
Journal of Electrochemistry
Electrochemical impedance spectroscopy(EIS) was employed to study the influence of chloride on the corrosion behavior of reinforcing steel in concrete.In Nyquist plot,the spectrum consists of two semicircles,indicating that the reinforced concrete system contained two time constants,one derived from electrical double layer of reinforcing steel and the other from the deposition film of concrete layer.The depressed semicircle in lower frequency featured the non_faradic behavior of the electrical double layer (EDL) deviated from idea capacitor due to diffusive effect which was attributed to the surface roughness of rebar and the inhomogenity of concrete layer.Then the EDL was denoted by a constant phase …