Flower-like LLM-105 three-dimensional microstructures, which consisted of LLM-105 microrods with rectangular cross-sections, were prepared via a smiple template- and surfactant-free recrystallization process using [Bmim]CF3SO3as good solvent and water as poor solvent. A tentative mechanism for the growth of the flower-like LLM-105 three-dimensional microstructures was proposed on the basis of the analysis of X-ray powder diffraction (XRD) and scanning electron microscopy (SEM). Comparing with LLM-105 raw material, the thermal decomposition took place at lower temperature and the weight loss has increased for the flower-like three-dimensional microstructures in the differential scanning calorimetric/thermogravimetric (DSC/TG) measurements.

A carbonate precursor with high sintering activity was prepared by co-precipitation method under ultrasonic radiation. This precursor precipitant completely transformed to pure YAG phase after being calcined at 900 °C for 4 h. The properties of YAG nanopowders obtained under different synthetic process were studied by XRD, TG-DSC, FT-IR and SEM. The results show that the ultrasonic radiation can fine the precursor and reduce its agglomeration. YAG nanopowders with an average particle size of about 60 nm were obtained and particles were sphere-shaped with good dispersity.

This work presents a first-principles molecular dynamics study of hydrogen storage in Li doped single-wall carbon nanotubes (SWCNTs). The decomposition and adsorption between Li atom and H2 molecular are studied by bonds analysis and energy evolvement of interaction process. The modify effects of Li doped SWCNTs are studied by band structure and of states density analysis, as well as the structure transformation of SWCNTs. The enhanced hydrogen storage in Li doped SWCNTs at room temperature and common pressure is studied by first principles molecular dynamics simulation. The relationship between dope position of Li atoms and hydrogen storage also studied, and finally confirm the best dope position and provide a reference for the further research of alkali metals doped CNT.

The influence of sp2hybridization on friction and structure of diamond-like carbon (DLC) films was studied by first-principles molecular dynamics. First-principles calculations have been performed using the pseudo-potential plane wave method. Our results show that: 1) The buffer role of sp2-hybridized state carbon between grain boundaries greatly affected the residual stress of DLC film, and hence the friction decreased steadily with the increased in sp2hybridization content. 2) For thinner films, there was very greatly differences in stress between diamond-like carbon film (110) surfaces in <001> and<1-10> directions. The difference in friction force between soft and hard directions was nonexistent, when the sp2-hybridized state carbon atoms increased to 80%, perhaps because the originally hard C-C and C-H bonds changed, and steadily reject interaction was drive break.