Accurate prediction method for the microstructure of amorphous alloys without non-metallic elements

A new structural parameter of amorphous alloys called atomic bond proportion was proposed, and a topological algorithm for the structural parameter was proven feasible in the previous work. In the present study, a correction factor, λ,is introduced to optimize the algorithm and dramatically improve the calculation accuracy of the atomic bond proportion.The correction factor represents the ability of heterogeneous atoms to combine with one another to form the metallic bonds and it is associated with the uniformity of the master alloy, mixing enthalpy, cooling rate during preparation, and annealing time. The correction factor provides a novel pathway for researching the structures of the amorphous alloys.

Total cross sections for electrons scattering from simple molecules containing the larger atom sulfur at 30-5000eV

A complex optical model potential modified by the concept of bonded atom, which takes into consideration the overlapping effect of electron clouds, is employed to calculate the total cross sections for electrons scattering from simple molecules （SO2, H2S, OCS, CS2 and SO3） containing the larger atom, sulfur, at 30-5000eV by using the additivity rule model at Hartree-Fock level. The quantitative molecular total cross section results are compared with those obtained in experiments and other calculations wherever available, and good agreement is obtained. It is shown that the additivity rule model together with the complex optical model potential modified by the concept of bonded atom can give the results closer to the experiments than the one unmodified by it. So, the introduction of bonded-atom concept in complex optical model potential betters the accuracy of the total cross section calculations of electrons from the molecules containing the larger atom, sulfur.

Migration of weakly bonded oxygen atoms in a-IGZO thin films and the positive shift of threshold voltage in TFTs

Amorphous indium-gallium-zinc oxide(a-IGZO)thin films are prepared by pulsed laser deposition and fabricated into thin-film transistor(TFT)devices.In-situ x-ray photoelectron spectroscopy(XPS)illustrates that weakly bonded oxygen(O)atoms exist in a-IGZO thin films deposited at high O_(2) pressures,but these can be eliminated by vacuum annealing.The threshold voltage(V_(th))of the a-IGZO TFTs is shifted under positive gate bias,and the Vth shift is positively related to the deposition pressure.A temperature variation experiment in the range of 20 K-300 K demonstrates that an activation energy of 144 meV is required for the Vth shift,which is close to the activation energy required for the migration of weakly bonded O atoms in a-IGZO thin films.Accordingly,the Vth shift is attributed to the acceptor-like states induced by the accumulation of weakly bonded O atoms at the a-IGZO/SiO_(2) interface under positive gate bias.These results provide an insight into the mechanism responsible for the Vth shift of the a-IGZO TFTs and help in the production of reliable designs.

AROMATIC BOND INCLUDING METALLIC ATOM IN COORDINATE COMPOUNDS AND SOME OF ITS PROPERTIES

Aromatic bond including metallic atom (Ni) is investigated by EHMO calculation.The NMR spectra and the mechanism for hydrolysis are discussed on the ground of results of computation.

Mechanism and rate constants for complete series reactions of 19 fluorophenols with atomic H

Fluorine-containing halogenated fluorophenol may have effect as intermediate species involved in the formation of polyfluorinated dibenzo-p-dioxin/dibenzofurans （PFDDs/Fs）. The mechanism for the atomic H initiated reactions with complete series of nineteen fluorophenol congeners was studies using the density functional theory. At the MPWB1K,/6-31＋G（d,p） level, the geometries and frequencies of reactants, transition states, and products were obtained, and the accurate energetic values were acquired at the MPWB 1K/6-311 ＋G（3df,2p） level. The rate constants were evaluated by the canonical variational transition-state theory with the small curvature tunneling contribution over a wide temperature range of 600-1000 K. The study shows that the intramolecular hydrogen-bond in the ortho-substituted FPs as well as the inductive effect of the electron-withdrawing fluorine and steric repulsion of multiple substitutions may ultimately be responsible for the relative strength of the O-H bonds in FPs. The results can be used for further studies on PFDD/Fs formation mechanism.