The quasiclassical trajectory method is used to study the vector correlations of the reactions Ca＋RBr （R=CH3, C2H5 and n-C3H7Br） and the rotational alignment of product CaBr. The product rotational alignment parame...The quasiclassical trajectory method is used to study the vector correlations of the reactions Ca＋RBr （R=CH3, C2H5 and n-C3H7Br） and the rotational alignment of product CaBr. The product rotational alignment parameters at different collision energies and the vector correlations between the reagent and product are numerically calculated. The vector correlations are described by using the angle distribution functions P（θr）, P（φr）, P（θr, φr） and the polarization-dependent differential cross sections （PDDCSs）. The peak values of P（θr） of the product CaBr from Ca＋CH3Br are larger than those from Ca＋C2H5Br and Ca＋n-C3H7Br. The peak of P（θr） at φr= 3π/2 is apparently stronger than that at φr= x/2 for the three reactions Ca＋RBr. The calculation results show that the rotational angular momentum of the product CaBr is not only aligned, but also oriented along the direction which is perpendicular to the scattering plane.The product CaBr molecules are strongly scattered forward. The orientation and alignment of the product angular momentum will affect the scattering direction of the product molecules to varying degrees.展开更多
To increase efficiency and improve performance, reducing cost and emissions, advanced single crystal Ni-based superalloys are required in aerospace propulsion and power generating gas turbines. With the development of...To increase efficiency and improve performance, reducing cost and emissions, advanced single crystal Ni-based superalloys are required in aerospace propulsion and power generating gas turbines. With the development of alloy, significant improvements in casting techniques have been achieved by introducing the directionally solidified （DS） casting process followed by single crystal （SX） technique. The deviation of preferred orientation of single crystal superalloys is one of the most important defects in casting. In directional solidification equipment with high temperature gradient, single crystal specimens of DZ417G alloy were prepared successfully by the modified Bridgeman method with spiral grain selector. The orientation was investigated by means of X-ray diffraction （XRD） and electron backscattered diffraction （EBSD）.The results show that the crystal selector with a smaller angle can effectively reduce the deviation of preferred orientation.展开更多
Theoretical studies of the dynamics of the reactions O（3p）＋H2/HD（ν=0, j=0）→OH＋H have been performed with quasi-classical trajectory method （QCT） on an ab initio potential surface for the lowest triplet elect...Theoretical studies of the dynamics of the reactions O（3p）＋H2/HD（ν=0, j=0）→OH＋H have been performed with quasi-classical trajectory method （QCT） on an ab initio potential surface for the lowest triplet electronic state of H2O（aA＂）. The QCT-calculated integral cross sections are in good agreement with the earlier time-dependent quantum mechanics results. The state-resolved rotational distributions reveal that the product OH rotational distributions for O＋HD have a preference for populating highly internally excited states compared with the O＋H2 reaction. Distributions of differential cross sections show that directions of scattering are strongly dependent on the choice of quantum state. The polarization dependent generalized differential cross-sections and the distributions were calculated and a pronounced isotopic effect is revealed. The calculated results indicate that the product polarization is very sensitive to the mass factor.展开更多
The stability range of primary spacing of the tilted dendritic arrays in directional solidification has been studied by quantitative phase-field simulations. Results show that both the real growth direction and morpho...The stability range of primary spacing of the tilted dendritic arrays in directional solidification has been studied by quantitative phase-field simulations. Results show that both the real growth direction and morphological shapes of dendritic arrays change with the primary spacing for different misorientation angles(θ0). It has been found that the lower limit of primary spacing is independent of θ0, but the upper limit of primary spacing is strongly influenced by that. The two kinds of tertiary branching instabilities result in different behaviors of the variation of the upper limit with misorientation angle for different pulling velocities.展开更多
基金This work is supported by the National Natural Science Foundation of China （No.10374012）.
文摘The quasiclassical trajectory method is used to study the vector correlations of the reactions Ca＋RBr （R=CH3, C2H5 and n-C3H7Br） and the rotational alignment of product CaBr. The product rotational alignment parameters at different collision energies and the vector correlations between the reagent and product are numerically calculated. The vector correlations are described by using the angle distribution functions P（θr）, P（φr）, P（θr, φr） and the polarization-dependent differential cross sections （PDDCSs）. The peak values of P（θr） of the product CaBr from Ca＋CH3Br are larger than those from Ca＋C2H5Br and Ca＋n-C3H7Br. The peak of P（θr） at φr= 3π/2 is apparently stronger than that at φr= x/2 for the three reactions Ca＋RBr. The calculation results show that the rotational angular momentum of the product CaBr is not only aligned, but also oriented along the direction which is perpendicular to the scattering plane.The product CaBr molecules are strongly scattered forward. The orientation and alignment of the product angular momentum will affect the scattering direction of the product molecules to varying degrees.
基金Project (51074105) supported by the National Natural Science Foundation of ChinaProjects (08DZ1130100, 10520706400) supported by the Science and Technology Commission of Shanghai Municipality, ChinaProject (2007CB613606) supported by the National Basic Research Program of China
文摘To increase efficiency and improve performance, reducing cost and emissions, advanced single crystal Ni-based superalloys are required in aerospace propulsion and power generating gas turbines. With the development of alloy, significant improvements in casting techniques have been achieved by introducing the directionally solidified （DS） casting process followed by single crystal （SX） technique. The deviation of preferred orientation of single crystal superalloys is one of the most important defects in casting. In directional solidification equipment with high temperature gradient, single crystal specimens of DZ417G alloy were prepared successfully by the modified Bridgeman method with spiral grain selector. The orientation was investigated by means of X-ray diffraction （XRD） and electron backscattered diffraction （EBSD）.The results show that the crystal selector with a smaller angle can effectively reduce the deviation of preferred orientation.
文摘Theoretical studies of the dynamics of the reactions O（3p）＋H2/HD（ν=0, j=0）→OH＋H have been performed with quasi-classical trajectory method （QCT） on an ab initio potential surface for the lowest triplet electronic state of H2O（aA＂）. The QCT-calculated integral cross sections are in good agreement with the earlier time-dependent quantum mechanics results. The state-resolved rotational distributions reveal that the product OH rotational distributions for O＋HD have a preference for populating highly internally excited states compared with the O＋H2 reaction. Distributions of differential cross sections show that directions of scattering are strongly dependent on the choice of quantum state. The polarization dependent generalized differential cross-sections and the distributions were calculated and a pronounced isotopic effect is revealed. The calculated results indicate that the product polarization is very sensitive to the mass factor.
基金supported by the National Natural Science Foundation of China(Grant Nos.61078057 and 51172183)the Natural Science Foundation of Shaanxi Province in China(Grant No.2012JQ8013)+1 种基金the Fundamental Research Funds for the Central Universities(Grant Nos.3102014KYJD026 and JC20120246)the grant from the Program of New Staff and Research Area Project of NPU(Grant No.13GH014602)
文摘The stability range of primary spacing of the tilted dendritic arrays in directional solidification has been studied by quantitative phase-field simulations. Results show that both the real growth direction and morphological shapes of dendritic arrays change with the primary spacing for different misorientation angles(θ0). It has been found that the lower limit of primary spacing is independent of θ0, but the upper limit of primary spacing is strongly influenced by that. The two kinds of tertiary branching instabilities result in different behaviors of the variation of the upper limit with misorientation angle for different pulling velocities.
