New material of microfossils from the Ediacaran Doushantuo Formation in the Zhangcunping area, Yichang, Hubei Province and its zircon SHRIMP U-Pb age

The Zhangcunping area is located at the north limb of the Huangling anticline in Yichang, Hubei Province. Here, the sedimentary succession of the Ediacaran Doushantuo Formation is similar with that in the Weng’an area, Guizhou Province. A large number of new microfossils (mainly acanthoacritarchs) from the Doushantuo Formation in this area are reported in this paper. The fossil assemblage shows similarity as the phosphatized biota of the Doushantuo Formation at Weng’an, Guizhou Province and the silicified biota of the Doushantuo Formation at the Yangtze Gorges, which suggests that the Zhangcunping area is a key for correlation of the Doushantuo Formation between the Weng’an area, Guizhou Province and the Yangtze Gorges. Besides, a new zircon SHRIMP U-Pb age (614.0±7.6 Ma) is first obtained from a horizon underneath the exposed surface in the middle of the Doushantuo Formation in the Zhangcunping area. This age not only provides a new datum for subdivision of the Ediacaran Doushantuo Formation, but also indicates that the age of the exposed surface in the middle of the Doushantuo Formation in the Yangtze Platform should be posterior to 614.0±7.6 Ma. Due to the horizon of the Weng’an biota situated above the exposed surface, the age of the Weng’an biota should be posterior to 614.0±7.6 Ma as well. Supported jointly by the Basic Foundation of scientific research work from Ministry of Science and Technology of the People’s Republic of China (Grant No. J0716), Science and Technology of China for fundamental work (Grant No. 2006FY120300-2), National Natural Science Foundation of China (Grant Nos. 40772013 and 40672022) and China Geological Survey (1212010611801-3)     

Atmospheric heterogeneous reaction of acetone: Adsorption and desorption kinetics and mechanisms on SiO2 particles

Acetone plays an important role in photooxidation processes in the atmosphere. Up to date, little is known regarding the heterogeneous fate of acetone. In this study, the adsorption and desorption processes of acetone on SiO2 particles, which are the major constituent of mineral dust in the atmos-phere, have been investigated for the first time under the simulated atmospheric conditions, using in situ transmission Fourier transform infrared spectroscopy. It is found that acetone molecules are adsorbed on the surfaces of SiO2 particles by van der Waals forces and hydrogen bonding forces in a nonreactive and reversible state. The rates of initial adsorption and initial desorption, initial uptake coefficients and adsorption concentrations at equilibrium have been determined at different relative humidity. The presence of water vapor cannot result in the formation of new substances, but can decrease the adsorption ability by consuming or overlapping the isolated OH groups on the surfaces of SiO2 particles. In the desorption process, a considerable amount of acetone molecules will remain on SiO2 particles in dry air, whereas acetone molecules are almost completely desorbed at a high relative humidity. In order to evaluate the role of heterogeneous reactions of acetone and other carbonyl compounds in the atmosphere, a new model fitting the atmospheric conditions is needed.     

First-principles investigation of the impurity-kink interaction in bcc iron

Using the first-principles self-consistent discrete variational method based on density functional theory, we investigated the effect of light impurities C and N on the electronic structure of kink on the [100]（010） edge dislocation （ED） in bcc iron. Our energetic calculations show that the light impurities have a strong segregation tendency to enter the kink. The results of the charge distribution and the local density of states indicate that the strong bonds between the impurity atoms and the neighboring Fe atoms are formed due to the hybridizations of impurity atoms 2p states and Fe 3d4s4p states. The introduction of light impurities can stabilize the kink system, and impedes the sideward motion of the kink in the [100]（010） ED. This is, the light impurities induce a strong pinning effect on the [100]（010） ED and may result in the solid solute hardening.     

Molecular dynamics simulation of kink in 〈100〉 edge dislocation in body centred cubic iron

Using the molecular dynamics method,we have constructed two kink models corresponding to the 〈100〉{010} and 〈100〉{011} edge dislocations (EDs) in body centred cubic (bcc) Fe. It is found that the geometric structure of a kink depends on the type of edge dislocation and the structural energies of the atoms sites in the dislocation core region. The formation energies,migration energies and widths of the kinks in different types of EDs are calculated. The results show that formation and migration of the kink in the 〈100〉{010} edge dislocation are difficult. The 〈100〉{011} edge dislocation moves primarily through kink nucleation,rather than kink migration.     

Electronic structure and physical properties of stable and metastable phases in YN: Density-functional theory calculations

Local density functional is investigated using the full-potential linearized augmented plane wave （FP-LAPW） method for YN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite YN is unstable and the layered hexagonal phase, labeled as ho, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is noticeable that the study of ScN provides an opportunity to apply this kind of material （in wurtzite[h]-derived phase）.