电子碰撞原子弹性散射的扭曲波解

使用Ｓｌａｔｅｒ型轨道参数描述束缚电子，连续电子与靶之间的相互作用，采用静势近似，充分利用Ｒ－矩阵程序包中的现有资源，首次在“二区”近似图象下，建立了我们自己的计算扭曲库仑波函数的计算方法，并编制了标准程序。

First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:Stability,electronic structures,elastic properties and thermodynamic properties

The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the first-principles calculation. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heats of formation and cohesive energies show that Al_2Ca has the strongest alloying ability and structural stability. The densities of states（DOS）, Mulliken electron occupation number, metallicity and charge density difference of these compounds are given. The elastic constants of Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca phases are calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio are derived. The calculations of thermodynamic properties show that the Gibbs free energies of Al_2Ca and Mg_2 Sn are lower than that of Mg_（17）Al_（12）, which indicates that Al_2Ca and Mg_2 Sn are more stable than Mg_（17）Al_（12） phase. Hence, the heat resistance of Mg-Al-based alloys can be improved by adding Ca and Sn additions.

A first-principles study on electronic structure and elastic properties of Al_4Sr, Mg_2Sr and Mg_(23)Sr_6 phases

The electronic structures and mechanical properties of Al4Sr, Mg2Sr and Mg23Sr6 phases were determined by the use of first-principles calculations. The calculated heat of formation and cohesive energy indicate that Al4Sr has the strongest alloying ability as well as the highest structural stability. The elastic parameters were calculated, and then the bulk modulus, shear modulus, elastic modulus and Poisson ratio were derived. The ductility and plasticity were discussed. The results show that Al4Sr and Mg2Sr phases both are ductile, on the contrary, Mg23Sr6 is brittle, and among the three phases, Mg2Sr is a phase with the best plasticity.

First principles calculation on ternary stannide phase narrow band gap semiconductor Na_2MgSn

The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory（DFT） within generalized gradient approximation（GGA）.The calculated energy band structures show that Na2MgSn is an indirect semiconductor material with a narrow band gap 0.126 eV.The density of state（DOS）and the partial density of state（PDOS） calculations show that the DOS near the Fermi level is mainly from the Na 2p,Mg 3p and Sn5 p states.Population analysis suggests that there are strongly bonded Mg-Sn honeycomb layers in Na2MgSn.Basic physical properties,such as lattice constant,bulk modulus,shear modulus,elastic constants c（ij） were calculated.The elastic modulus E and Poisson ratio v were also predicted.The results show that Na2MgSn is mechanically stable soft material and behaves in a brittle manner.Detailed analysis of all optical functions reveals that Na2MgSn is a better dielectric material,and reflectivity spectra show that Na2MgSn promise as good coating materials in the energy regions 6.24-10.49 eV.

First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS

The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory （DFT） within generalized gradient approximation （GGA）. The calculated energy band structures show that the tetragonal phase BiOCuS is an indirect semiconductor with the calculated band gap of about 0.503 eV. The density of states （DOS） and the partial density of states （PDOS） calculations show that the DOS near the Fermi level is mainly from the Cu-3d state. Population analysis suggests that the chemical bonding in BiOCuS has predominantly ionic character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, elastic constants, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that tetragonal phase BiOCuS is mechanically stable and behaves in a ductile manner.

Measurement and theoretical evaluation of cross section for Na(4D) + Na(3S)→Na(4F) + Na(3S)

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First principles calculation of electronic structure, chemical bonding and elastic properties of ultra-incompressible Re_2P

The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P （orthorhombic phase） were investigated by density-functional theory （DFT） within generalized gradient approximation （GGA）. The calculated energy band structures show that the orthorhombic structure phase Re2P is metallic material. The density of state （DOS） and the partial density of state （PDOS） calculations show that the DOS near the Fermi level is mainly from the Re-5d state. Population analysis suggests that the chemical bonding in Re2P has predominantly covalent character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, and elastic constants Cij, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that the Co2P-type structure phase Re2P is mechanically stable and behaves in a brittle manner.

First-principles calculation of structural and elastic properties of Pd_(3-x)Rh_xV alloys

The structural stability, electronic and elastic properties of Pd3-xRhxV alloys with L12 and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the increase of Rh content, the unit cell volume of Pd3-xRhxV alloys with L12 and D022 structures decreases, and the structure of Pd3-xRhxV alloys tends to transform from D022 to L12. The elastic parameters such as elastic constants, bulk modulus, shear modulus, elastic modulus, and Poisson ratio, were calculated and discussed in details. Electronic structures were also computed to reveal the underlying mechanism for the stability and elastic properties.

Electronic structural,elastic properties of MgCu_2 and Mg_2Si phases based on first-principles calculations

The properties of MgCu2and Mg2Si phases were discussed by the first-principle calculations,which include electronicstructure,structural stability and elastic properties.The calculated structural parameters tally with experimental and previoustheoretical data.The results of formation heat and cohesive energy indicate that MgCu2has stronger structural stability andMg2Si has stronger alloying ability.The calculated results of shear modulus G,bulk modulus B and Young^modulus E indicatethat MgCu2is ductile material and Mg2Si is brittle material with larger stiffness.The calculation results of density of state(DOS)and population analysis show that the Mg〗Si has stronger ionic bond.

高Q^2电子原子核单举准弹性散射截面的计算方法

电子与原子核碰撞实验是通过中高能探针探测原子核结构的方法。本文提供了一个高Q^2单举准弹性电子原子核散射截面的计算方法,此方法是基于核子-核子短程关联的经验公式与弱束缚近似下的氘核散射截面模型。在弱束缚近似下,氘核可以看成是由近似自由质子与中子组成,质子与中子的短程关联可以忽略,氘核结构函数可以写成质子与中子结构函数线性组合,从而可以得到氘核的散射截面。根据氘核散射截面以及短程关联的经验公式,可以得到考虑短程关联的原子核A>2的散射截面。我们将计算得到的散射截面与已有的实验和及Bosted拟合方法的结果比较,发现本文的方法在大x和Q^2>2 GeV^2区域得到的结果与实验结果符合得较好并且对于一些重原子核,尤其是~4He核,明显优于Bosted方法的结果。

First principles study of structural, electronic and mechanical properties of transition metal hydrides(TMH, TM=Mo,Tc, Ru)

The structural, electronic and mechanical properties of transition metal hydrides （TMH, TM=Mo, Tc, Ru） are investigated by means of first principles calculation based on density fimctional theory with generalized gradient approximation. Among the five crystallographic structures that have been investigated, the cubic phase is found to be more stable than the hexagonal ones. A structural phase transition from ZB to WC in Moll, NaC1 to NiAs in TcH and NaCI to ZB to NiAs in RuH is also predicted under high pressure. The calculated elastic constants indicate that all the three hydrides are mechanically stable at ambient pressure.

Elastic Scattering of Ultracold ^133Cs and SSRb Atoms in Triplet State

Elastic scattering properties of the ultracold interaction for the triplet state of ^133Cs and ^85Rb atoms are studied using two kinds of potentials by the same phase Ф. One is the interpolation potential, and another is Lennard-Jones potential （LJl2,6 ）. The radial Schrodtinger equation is also solved using two computational methods, the semiclassical method （WKB）, and the Numerov method. Our results are found to be in an excellent agreement with the more recent theoretical values. It shows that the two potentials and methods are applicable for studying ultracold collisions between the mixing alkali atoms.

Comment on Revision of Kaup-Newell's Works on IST for DNLS Equation

In this note, it is shown that the revision of the Kaup-Newell＇s works on 1ST for DNLS equation is only available in the ease of solving the bright one-soliton solution to the equation. An example is taken to illustrate our point of view.

Charge Dependency of Strong Nuclear Force via Phase Shift Analysis of Nucleon-Nucleon Potential

Using the most recent phase shift data for pp,nn,and np elastic scattering for different states (l=0,1,...) in the energy range of i MeV to 350 MeV,the charge dependency of the strong nuclear force is investigated.Our results indicate that although the charge independency holds in most of the energy range,such charge independency is broken in the particular energy range of 120 MeV to 200 MeV for all partial wave states considered here.

Carbon nanotubes as tips for atomic force microscopy

Ordinary AFM probes'characters prevent the AFM' s application in various scopes. Carbon nanotubes represent ideal AFM probe materials for their higher aspect ratio, larger Young's modulus, unique chemical structure, and well-defined electronic property. Carbon nanotube AFM probes are obtained by using a new method of attaching carbon nanotubes to the end of ordinary AFM probes, and are then used for doing AFM experiments. These experiments indicated that carbon nanotube probes have higher elastic deformation, higher resolution and higher durability. And it was also found that carbon nanotube probes ean accurately reflect the morphology of deep narrow gaps, while ordinary probes can not reflect.

The Limit of Rotational Energy Transfer in Atom-Diatom Collision and the Hard Ellipsoid Potential Model

The limit of rotational energy transfer in atom-diatomic systems due to inelastic collision was investigated over the wide range of collision energy, reduced mass and potential parameters of F2-He system. The IICS （integral inelastic cross-sections） is obtained by the IOSAM （infinite order sudden approximation method） and predicted by PG （power-gap） law in the variation of cross-sections. The investigation provided that the classical limit of angular momentum transfer is given by hard ellipsoid potential is meaningful even the cross-sections computed on the real potential, provided the classical turning point on the surface of soft potential is assumed as hard potential surface.

First-Principles Study of Structural,Elastic and Electronic Properties of OsSi

First-principles study of structural, elastic, and electronic properties of the B20 structure OsSi has been reported using the plane-wave pseudopotential density functional theory method. The calculated equilibrium lattice and elastic constants are in good agreement with the experimented data and other theoretical results. The dependence of the elastic constants, the aggregate elastic modulus, the deviation from the Cauchy relation, the elastic wave velocities in different directions and the elastic anisotropy on pressure have been obtained and discussed. This could be the first quantitative theoretical prediction of the elastic properties under high pressure of OsSi compound. Moreover, the electronic structure calculations show that OsSi is a degenerate semiconductor with the gap value of 0.68 eV, which is higher than the experimental value of 0.26 eV. The analysis of the PDOS reveals that hybridization between Os d and Sip states indicates a certain covalency of the Os-Si bonds.

Bloom-Gilman Duality of Nucleon Spin Structure Function and Elastic Peak Contribution

By employing the parametrization form of the nucleon spin structure functionin the resonance region, which includes the contributions of the resonance peaks and of nonresonancebackground, we study Bloom—Oilman quark-hadron duality of g_1 both in the inelastic resonanceregion and elastic one.

Elastic Collisions Between two Ground-State P and D Atoms at Low and Ultralow Temperatures

The PD（X^3∑^-） interaction potential is constructed using the CCSD（T） theory and the basis set, augcc-pV5Z. Using this potential, the spectroscopic parameters are accurately determined. The present Do, De, Re, ωe, ωeχe, αe, and Be are of 3.056 99 eV, 3.161 75 eV, 0.142 39 nm, 1701.558 cm^-1, 23.6583 cm^-1, 0.085 99 cm^-1, and 4.3963 cm^-1, respectively, which almost perfectly conform with the measurements. A total of 26 vibrational states is predicted when J = 0 by solving the radial Sehrodinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which favorably agree with the experiments. The total and various partial-wave cross sections are calculated for the elastic impact between two ground-state P and D atoms at 1.0 × 10^-12 - 1.0 × 10^-4 a.u. when they approach each other along the PD（X^3∑^-） potential. No shape resonances exist in the total elastic cross sections, though the peaks can be found for each partial wave until l=6. The shape of the total elastic cross sections is dominated by the s partial wave at very low temperatures. Due to the weakness of the shape resonances of each partial wave, they are all passed into oblivion by the strong total elastic cross sections.