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Chemical Bond Calculations of Crystal Growth of KDP and ADP Xue Dongfeng1,Xu Dongli1 (1.State Key Laboratory of Fine Chemicals, Department of Materials Science and Chemical Engineering, School of Chemical Engineering, Dalian University of Technology, Dalian 116012, China) Abstract:A novel method was proposed to calculate the crystal morphology (or growth habit) on the basis of chemical bond......
Chemical Bond Analysis of Single Crystal Growth of Magnesium Oxide Xue Dongfeng1,Zhang Xu1 (1.State Key Laboratory of Fine Chemicals, Department of Materials Science and Chemical Engineering, School of Chemical Engineering, Dalian University of Technology, Dalian 116012, China) Abstract:Starting from the crystallographic structure of magnesium oxide (MgO), both the chemical bond model......
Investigation of Chemical Bond Properties and Mssbauer Spectroscopy in YBa2Cu3O7 张思远1,高发明2,李东春2 (1.Changchun Institute of Applied Chemistry Academia Sinica, Changchun 130022, China;2.College of Materials Science and Chemical Engineering, Yanshan University, Qinghuangdao 066004,China) Abstract:Chemical bond properties of YBa2Cu3O7 were studied by using the average band-gap model. The calculated......
Effects of combination modes of favorable growth unit of Al(OH)3 crystals precipitating on Van der Waals and chemical bond force WU Zheng-ping(吴争平), CHEN Qi-yuan(陈启元), YIN Zhou-lan(尹周澜), LI Jie(李... and molecular radius, and that on chemical bond force is analyzed using total energy, orbital population and orbital energy. Key words: gibbsite; combination; ab initio; DFT; chemical bond force; Van der......
Chemical Bond and Spectral Effect of Rare Earth Compound Crystals高发明,张思远摘 要:<正> The chemical bond parameters and ionic polarizabilities in complex crystals are calculated.Themechanism of host influence on the nephelauxetic effect and hypersensitive transition is discussed.关键词:......
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between the combination mode of the favorable growth unit and the relative intensity of chemical bond of the systems were discussed. The quantum chemistry calculations were performed at RB3LYP/6-31G... models on Van der Waals force was analyzed using dipole moment and molecular radius. The effect of various combination models on chemical bond force was analyzed using total energy, orbital population......
capture some of the absorbed nickel atoms and form nickel-oxygen chemical bond. The new nucleation and growth sites of nickel atoms appear at the interfaces between nanoparticles and metal growing... in the electrode reaction and the unsaturated chemical bond of oxygen on nanoparticle surface can combine with the absorbed nickel atoms by way of chemical bond. Key words: nanoparticle; composite......
the chemical adhesion is. Therefore the decrease of compressive strength of concrete caused by freeze-thaw cycle leads to the decline of bond strength. On the other hand, in the progress of freeze thaw...; Degradation of bond between steel bar and freeze......
STUDY ON STRUCTURE,CHEMICAL BOND AND THERMOELECTRIC PROPERTY OF BORON CARBIDESAN Jiming MIN Xinmin NAN Cewen CAI Kefeng Wuhan University of Technology摘 要:<正> The correlation between structure, chemical bond and thermoelectric properties of boron carbides is discussed based on structural calculations with self-consistent-field discrete variation......